TY  - DATA
AU  - Penjišević, Jelena 
AU  - Šukalović, Vladimir 
AU  - Dukić-Stefanović, Slađana
AU  - Deuther-Conrad, Winnie
AU  - Andrić, Deana 
AU  - Kostić-Rajačić, Slađana
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5845
AB  - Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.
PB  - Elsevier
T2  - Arabian Journal of Chemistry
T1  - Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636
VL  - 16
IS  - 4
SP  - 104636
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5845
ER  - 

@misc{
author = "Penjišević, Jelena  and Šukalović, Vladimir  and Dukić-Stefanović, Slađana and Deuther-Conrad, Winnie and Andrić, Deana  and Kostić-Rajačić, Slađana",
abstract = "Serotonin receptors modulate numerous behavioral and neuropsychological processes. Therefore, they are the target for the action of many drugs, such as antipsychotics, antidepressants, antiemetics, migraine remedies, and many others. The 5-HT1A receptors have been involved in the pathogenesis and treatment of anxiety and depression and represent a promising target for new drugs with reduced extrapyramidal side effects. In most antidepressants, a piperazine-based structural motif can be identified as a common moiety. Here we describe the synthesis, pharmacological, and in silico characterization of a novel arylpiperazines series with excellent 5-HT1A affinity. The final compounds, 4a, 8a, and 8b, were selected according to predictions of in silico pharmacokinetics, docking analysis, and molecular dynamics in conjunction with physical properties, and metabolic stability. The accentuated molecules could serve as a lead compound for developing 5-HT1A drug-like molecules for depression treatment.",
publisher = "Elsevier",
journal = "Arabian Journal of Chemistry",
title = "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636",
volume = "16",
number = "4",
pages = "104636",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5845"
}

Penjišević, J., Šukalović, V., Dukić-Stefanović, S., Deuther-Conrad, W., Andrić, D.,& Kostić-Rajačić, S..Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry
Elsevier., 16(4), 104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845

Penjišević J, Šukalović V, Dukić-Stefanović S, Deuther-Conrad W, Andrić D, Kostić-Rajačić S. Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636. in Arabian Journal of Chemistry.16(4):104636.
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

Penjišević, Jelena , Šukalović, Vladimir , Dukić-Stefanović, Slađana, Deuther-Conrad, Winnie, Andrić, Deana , Kostić-Rajačić, Slađana, "Supplementary material for: Penjišević, J. Z., Šukalović, V. B., Dukic-Stefanovic, S., Deuther-Conrad, W., Andrić, D. B.,& Kostić-Rajačić, S. V.. (2023). Synthesis of novel 5-HT1A arylpiperazine ligands: Binding data and computer-aided analysis of pharmacological potency. in Arabian Journal of Chemistry Elsevier., 16(4), 104636. https://doi.org/10.1016/j.arabjc.2023.104636" in Arabian Journal of Chemistry, 16, no. 4:104636,
https://hdl.handle.net/21.15107/rcub_cherry_5845 .

TY  - DATA
AU  - Aleksić, Jovana
AU  - Stojanović, Milovan
AU  - Bošković, Jakša
AU  - Baranac-Stojanović, Marija
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5846
AB  - We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.
PB  - Royal Society of Chemistry
T2  - Organic & Biomolecular Chemistry
T1  - Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F
VL  - 21
IS  - 6
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5846
ER  - 

@misc{
author = "Aleksić, Jovana and Stojanović, Milovan and Bošković, Jakša and Baranac-Stojanović, Marija",
abstract = "We present the green, highly atom-economical, solid-state silica gel-catalyzed synthesis of polysubstituted 1,4- and 1,2-dihydropyridines (DHPs) from commercially available materials, amines and ethyl propiolate. The DHP skeleton was assembled by heating the reactants and silica gel in a closed vessel. Aliphatic amines provided 1,4-isomers as the main or only DHP products, but the reactions of aromatic amines yielded a mixture of 1,4- and 1,2-isomers. To the best of our knowledge, this is the first example of the formation of a 1,2-DHP structure by the reaction of an amine with propiolic ester. Addition of 1 mass percent of H2SO4 to silica gel shifted the product distribution to 1,4-DHP as the main or the only isomer obtained. Experimental and theoretical analyses led to the identification of two key intermediates en route to DHPs and the explanation of the observed regioisomeric ratios. 1,2-DHPs show blue-cyan fluorescence in MeOH with the quantum yield Φ = 0.10–0.22 relative to quinine sulfate Φ = 0.58 and 1,4-DHPs show blue-violet fluorescence with Φ = 0.09–0.81.",
publisher = "Royal Society of Chemistry",
journal = "Organic & Biomolecular Chemistry",
title = "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F",
volume = "21",
number = "6",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5846"
}

Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M..Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846

Aleksić J, Stojanović M, Bošković J, Baranac-Stojanović M. Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F. in Organic & Biomolecular Chemistry.21(6).
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

Aleksić, Jovana, Stojanović, Milovan, Bošković, Jakša, Baranac-Stojanović, Marija, "Supplementary material for: Aleksić, J., Stojanović, M., Bošković, J.,& Baranac-Stojanović, M.. (2023). Solid-state silica gel-catalyzed synthesis of fluorescent polysubstituted 1,4- and 1,2-dihydropyridines. in Organic & Biomolecular Chemistry
Royal Society of Chemistry., 21(6), 1187-1205.
https://doi.org/10.1039/D2OB02119F" in Organic & Biomolecular Chemistry, 21, no. 6,
https://hdl.handle.net/21.15107/rcub_cherry_5846 .

TY  - JOUR
AU  - Đurašinović, Tatjana
AU  - Lopandić, Zorana
AU  - Protić-Rosić, Isidora
AU  - Nešić, Andrijana
AU  - Trbojević-Ivić, Jovana
AU  - Jappe, Uta
AU  - Gavrović-Jankulović, Marija
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6338
AB  - Banana allergy is often associated with the pollen and latex allergies, which led us to the  hypothesis that some yet unidentified banana allergen could provide a basis of the latex-pollen-fruit syndrome. S-adenosyl-L-homocysteine hydrolase (SAHH) was recently identified in the literature as a novel plant allergen. This study aimed to assess the allergenic potential of the naturally occurring banana SAHH (nSAHH) and its recombinant homolog produced in E. coli (rSAHH). nSAHH showed IgE reactivity with a serum pool of twelve banana-allergic persons,
while rSAHH displayed IgE reactivity in ten out of the twelve tested patients. Five linear B-cell epitopes were identified on the rSAHH surface, exhibiting ≥ 90 % sequence homology with relevant plant SAHH allergens. Our findings have elucidated SAHH as a novel plant panallergen, underlying the cross-reactivity between plant derived food and respiratory allergens, confirming our initial hypothesis.
PB  - Elsevier
T2  - Food Chemistry
T1  - Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen
VL  - 437
SP  - 137782
DO  - 10.1016/j.foodchem.2023.137782
ER  - 

@article{
author = "Đurašinović, Tatjana and Lopandić, Zorana and Protić-Rosić, Isidora and Nešić, Andrijana and Trbojević-Ivić, Jovana and Jappe, Uta and Gavrović-Jankulović, Marija",
year = "2024",
abstract = "Banana allergy is often associated with the pollen and latex allergies, which led us to the  hypothesis that some yet unidentified banana allergen could provide a basis of the latex-pollen-fruit syndrome. S-adenosyl-L-homocysteine hydrolase (SAHH) was recently identified in the literature as a novel plant allergen. This study aimed to assess the allergenic potential of the naturally occurring banana SAHH (nSAHH) and its recombinant homolog produced in E. coli (rSAHH). nSAHH showed IgE reactivity with a serum pool of twelve banana-allergic persons,
while rSAHH displayed IgE reactivity in ten out of the twelve tested patients. Five linear B-cell epitopes were identified on the rSAHH surface, exhibiting ≥ 90 % sequence homology with relevant plant SAHH allergens. Our findings have elucidated SAHH as a novel plant panallergen, underlying the cross-reactivity between plant derived food and respiratory allergens, confirming our initial hypothesis.",
publisher = "Elsevier",
journal = "Food Chemistry",
title = "Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen",
volume = "437",
pages = "137782",
doi = "10.1016/j.foodchem.2023.137782"
}

Đurašinović, T., Lopandić, Z., Protić-Rosić, I., Nešić, A., Trbojević-Ivić, J., Jappe, U.,& Gavrović-Jankulović, M.. (2024). Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen. in Food Chemistry
Elsevier., 437, 137782.
https://doi.org/10.1016/j.foodchem.2023.137782

Đurašinović T, Lopandić Z, Protić-Rosić I, Nešić A, Trbojević-Ivić J, Jappe U, Gavrović-Jankulović M. Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen. in Food Chemistry. 2024;437:137782.
doi:10.1016/j.foodchem.2023.137782 .

Đurašinović, Tatjana, Lopandić, Zorana, Protić-Rosić, Isidora, Nešić, Andrijana, Trbojević-Ivić, Jovana, Jappe, Uta, Gavrović-Jankulović, Marija, "Identification of S-adenosyl-L-homocysteine hydrolase from banana fruit as a novel plant panallergen" in Food Chemistry, 437 (2024):137782,
https://doi.org/10.1016/j.foodchem.2023.137782 . .

TY  - JOUR
AU  - Milenković, Mila
AU  - Ciasca, Gabriele
AU  - Bonasera, Aurelio
AU  - Scopelliti, Michelangelo
AU  - Marković, Olivera
AU  - Verbić, Tatjana
AU  - Todorović Marković, Biljana
AU  - Jovanović, Svetlana
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6303
AB  - The widespread abuse of traditional antibiotics has led to a global rise in antibiotic-resistant bacteria, which give 
in return unprecedented health risks. Therefore, there is a large and urgent need for the development of new, 
smart antibacterial agents able to efficiently kill or inhibit bacterial growth. In this study, we investigated the 
antibacterial activity of S, N-doped Graphene Quantum Dots (GQDs) as a light-triggered antibacterial agent. 
Gamma irradiation was employed as a tool to achieve one-step modification of GQDs in the presence of L cysteine amino acid as a source of heteroatoms. X-ray Photoelectron Spectroscopy (XPS), nuclear magnetic 
resonance (NMR), and zeta potential measurements provided the necessary data to clarify the structure of 
modified dots and verify the introduction of both S- and N-atoms in GQDs structure, but also severe changes in 
the aromatic, sp2 domains. Namely, γ-irradiation caused a bonding of S atoms in 1.14 at.% mainly as thiol 
groups, and N in 1.81 at.% as amino groups, but sp2 contribution in GQD structure was lowered from 63.00 to 
4.86 at.%, as measured in dots irradiated at a dose of 200 kGy. Fluorescence quenching measurements showed 
that L-cysteine-modified dots are able to bind to human serum albumin. The antibacterial activity of GQDs 
combined with 1 and 6 h of blue light (470 nm) irradiation was tested against 8 bacterial strains. GQD-cys-25 
sample provided the best results, with minimum inhibitory concentration (MIC) as low as 125 μg/mL against 
S. aureus, E. faecalis, and E. coli after only 1 h of blue light exposure.
PB  - Elsevier
T2  - Journal of Photochemistry & Photobiology, B: Biology
T1  - Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects
VL  - 250
SP  - 112818
DO  - 10.1016/j.jphotobiol.2023.112818
ER  - 

@article{
author = "Milenković, Mila and Ciasca, Gabriele and Bonasera, Aurelio and Scopelliti, Michelangelo and Marković, Olivera and Verbić, Tatjana and Todorović Marković, Biljana and Jovanović, Svetlana",
year = "2024",
abstract = "The widespread abuse of traditional antibiotics has led to a global rise in antibiotic-resistant bacteria, which give 
in return unprecedented health risks. Therefore, there is a large and urgent need for the development of new, 
smart antibacterial agents able to efficiently kill or inhibit bacterial growth. In this study, we investigated the 
antibacterial activity of S, N-doped Graphene Quantum Dots (GQDs) as a light-triggered antibacterial agent. 
Gamma irradiation was employed as a tool to achieve one-step modification of GQDs in the presence of L cysteine amino acid as a source of heteroatoms. X-ray Photoelectron Spectroscopy (XPS), nuclear magnetic 
resonance (NMR), and zeta potential measurements provided the necessary data to clarify the structure of 
modified dots and verify the introduction of both S- and N-atoms in GQDs structure, but also severe changes in 
the aromatic, sp2 domains. Namely, γ-irradiation caused a bonding of S atoms in 1.14 at.% mainly as thiol 
groups, and N in 1.81 at.% as amino groups, but sp2 contribution in GQD structure was lowered from 63.00 to 
4.86 at.%, as measured in dots irradiated at a dose of 200 kGy. Fluorescence quenching measurements showed 
that L-cysteine-modified dots are able to bind to human serum albumin. The antibacterial activity of GQDs 
combined with 1 and 6 h of blue light (470 nm) irradiation was tested against 8 bacterial strains. GQD-cys-25 
sample provided the best results, with minimum inhibitory concentration (MIC) as low as 125 μg/mL against 
S. aureus, E. faecalis, and E. coli after only 1 h of blue light exposure.",
publisher = "Elsevier",
journal = "Journal of Photochemistry & Photobiology, B: Biology",
title = "Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects",
volume = "250",
pages = "112818",
doi = "10.1016/j.jphotobiol.2023.112818"
}

Milenković, M., Ciasca, G., Bonasera, A., Scopelliti, M., Marković, O., Verbić, T., Todorović Marković, B.,& Jovanović, S.. (2024). Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects. in Journal of Photochemistry & Photobiology, B: Biology
Elsevier., 250, 112818.
https://doi.org/10.1016/j.jphotobiol.2023.112818

Milenković M, Ciasca G, Bonasera A, Scopelliti M, Marković O, Verbić T, Todorović Marković B, Jovanović S. Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects. in Journal of Photochemistry & Photobiology, B: Biology. 2024;250:112818.
doi:10.1016/j.jphotobiol.2023.112818 .

Milenković, Mila, Ciasca, Gabriele, Bonasera, Aurelio, Scopelliti, Michelangelo, Marković, Olivera, Verbić, Tatjana, Todorović Marković, Biljana, Jovanović, Svetlana, "Blue-light-driven photoactivity of L-cysteine-modified graphene quantum  dots and their antibacterial effects" in Journal of Photochemistry & Photobiology, B: Biology, 250 (2024):112818,
https://doi.org/10.1016/j.jphotobiol.2023.112818 . .

TY  - CONF
AU  - Mančić, Lidija
AU  - Dinić, Ivana
AU  - Almeida, Lucas A.
AU  - Gil-Londoño, Jessica
AU  - Vuković, Marina
AU  - Jardim, Paula M.
AU  - Marinković, Bojan A.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6378
AB  - Novel hybrid core shell structure with extensive absorption was synthesized by a two-step wet chemical route. Up-converting β-NaYF4:Yb,Tm core was obtained through EDTA assisted hydrothermal process, while the shell of anatase TiO2-Acetylacetonate charge transfer complex (TiO2-Acac) was formed over these via sol-gel method. Tetracycline was used to investigate photocatalytic efficiency of obtained structure under irradiation of reduced power Vis and NIR spectra. Owing to the fact that 1D2→3F4 and 1G4→3H6 emission of Tm3+ matches well with the absorption edge of TiO2-Acac, radiation-reabsorption and FRET processes improve the overall generation of reactive oxygen species and degradation of tetracycline. Beside it, formation of tetracycline intermediates immediately after the addition of this novel hybrid core-shell structures, making them a promising material for water purification through the synergy of catalytic and photocatalytic processes.
PB  - Belgrade : Serbian Ceramic Society
C3  - Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application XI New Frontiers in Multifunctional Material Science and Processing, Serbian Academy of Sciences and Art Serbia, Belgrade,18-20.September 2023
T1  - β-NaYF4:Yb,Tm@TiO2-Acac core-shell structure for efficient photocatalysis
SP  - 49
EP  - 49
UR  - https://hdl.handle.net/21.15107/rcub_dais_15764
ER  - 

@conference{
author = "Mančić, Lidija and Dinić, Ivana and Almeida, Lucas A. and Gil-Londoño, Jessica and Vuković, Marina and Jardim, Paula M. and Marinković, Bojan A.",
year = "2023",
abstract = "Novel hybrid core shell structure with extensive absorption was synthesized by a two-step wet chemical route. Up-converting β-NaYF4:Yb,Tm core was obtained through EDTA assisted hydrothermal process, while the shell of anatase TiO2-Acetylacetonate charge transfer complex (TiO2-Acac) was formed over these via sol-gel method. Tetracycline was used to investigate photocatalytic efficiency of obtained structure under irradiation of reduced power Vis and NIR spectra. Owing to the fact that 1D2→3F4 and 1G4→3H6 emission of Tm3+ matches well with the absorption edge of TiO2-Acac, radiation-reabsorption and FRET processes improve the overall generation of reactive oxygen species and degradation of tetracycline. Beside it, formation of tetracycline intermediates immediately after the addition of this novel hybrid core-shell structures, making them a promising material for water purification through the synergy of catalytic and photocatalytic processes.",
publisher = "Belgrade : Serbian Ceramic Society",
journal = "Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application XI New Frontiers in Multifunctional Material Science and Processing, Serbian Academy of Sciences and Art Serbia, Belgrade,18-20.September 2023",
title = "β-NaYF4:Yb,Tm@TiO2-Acac core-shell structure for efficient photocatalysis",
pages = "49-49",
url = "https://hdl.handle.net/21.15107/rcub_dais_15764"
}

Mančić, L., Dinić, I., Almeida, L. A., Gil-Londoño, J., Vuković, M., Jardim, P. M.,& Marinković, B. A.. (2023). β-NaYF4:Yb,Tm@TiO2-Acac core-shell structure for efficient photocatalysis. in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application XI New Frontiers in Multifunctional Material Science and Processing, Serbian Academy of Sciences and Art Serbia, Belgrade,18-20.September 2023
Belgrade : Serbian Ceramic Society., 49-49.
https://hdl.handle.net/21.15107/rcub_dais_15764

Mančić L, Dinić I, Almeida LA, Gil-Londoño J, Vuković M, Jardim PM, Marinković BA. β-NaYF4:Yb,Tm@TiO2-Acac core-shell structure for efficient photocatalysis. in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application XI New Frontiers in Multifunctional Material Science and Processing, Serbian Academy of Sciences and Art Serbia, Belgrade,18-20.September 2023. 2023;:49-49.
https://hdl.handle.net/21.15107/rcub_dais_15764 .

Mančić, Lidija, Dinić, Ivana, Almeida, Lucas A., Gil-Londoño, Jessica, Vuković, Marina, Jardim, Paula M., Marinković, Bojan A., "β-NaYF4:Yb,Tm@TiO2-Acac core-shell structure for efficient photocatalysis" in Program and the Book of abstracts / Serbian Ceramic Society Conference Advanced Ceramics and Application XI New Frontiers in Multifunctional Material Science and Processing, Serbian Academy of Sciences and Art Serbia, Belgrade,18-20.September 2023 (2023):49-49,
https://hdl.handle.net/21.15107/rcub_dais_15764 .

TY  - THES
AU  - Grujičić, Jelena
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6122
AB  - Glavni cilj ovog završnog rada je priprema CRL-NF i evaluacija njihove potencijalne primene.
T1  - Optimizacija proizvodnje nanocvetova lipaze iz Candida rugosa i njihova potencijalna primena
SP  - 1
EP  - 50
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6122
ER  - 

@misc{
author = "Grujičić, Jelena",
year = "2023",
abstract = "Glavni cilj ovog završnog rada je priprema CRL-NF i evaluacija njihove potencijalne primene.",
title = "Optimizacija proizvodnje nanocvetova lipaze iz Candida rugosa i njihova potencijalna primena",
pages = "1-50",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6122"
}

Grujičić, J.. (2023). Optimizacija proizvodnje nanocvetova lipaze iz Candida rugosa i njihova potencijalna primena. , 1-50.
https://hdl.handle.net/21.15107/rcub_cherry_6122

Grujičić J. Optimizacija proizvodnje nanocvetova lipaze iz Candida rugosa i njihova potencijalna primena. 2023;:1-50.
https://hdl.handle.net/21.15107/rcub_cherry_6122 .

Grujičić, Jelena, "Optimizacija proizvodnje nanocvetova lipaze iz Candida rugosa i njihova potencijalna primena" (2023):1-50,
https://hdl.handle.net/21.15107/rcub_cherry_6122 .

TY  - THES
AU  - Maksimović, Dušan
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6163
AB  - Fenilketonurija (PKU) je poremećaj metabolizma fenilalanina koji se prenosi autozomno recesivnim putem i jedan je od najčešćih naslednih poremećaja metabolizma aminokiselina. PKU je posledica mutacije enzima jetre, fenilalanin hidroksilaze, koja katalizuje hidroksilaciju fenilalanina (L-Phe) u tirozin (L-Tyr). Nedostatak ovog enzima uzrokuje nagomilavanje L-Phe u organizmu, što za posledicu ima niz neurotoksičnih efekata kao i razvoj mentalne retardacije. Razvoj i primena neonatalnih skrining testova širom sveta su omogućili blagovremeno uspostavljanje dijagnoze i tretmana PKU. Metode koje se koriste za neonatalni skrining su Gutrijeva metoda, fluorimetrijski testovi, enzimski kolorimetrijski testovi, tečna hromatografija visokih performansi (HPLC) i masena spektrometrija (MS). Ubrzan razvoj biohemije i biotehnologije omogućio je bolje razumevanje molekularne osnove PKU i unapredio je skrinig testove za blagovremenu dijagnostiku PKU zasnovane na efiksanoj kvantifikaciji L-Phe.
U fokusu ovog master rada je rekombinantna L-fenilalanin dehidrogenaza (PheDH) bakterijskog porekla. Kako je ovaj enzim obećavajući kandidat za razvoj biosenzora za monitoring PKU, ciljevi rada su bili proizvodnja rekombinantnog enzima, optimizacija PheDH kolorimetrijskog eseja sa rastvornim tetrazolijum solima (WST-8) za kvantifikaciju L-Phe i evaluacija potencijalne primene razvijenog eseja.
T1  - Evaluacija i primena kolorimetrijskog eseja sa rastvornim tetrazolijum solima za kvantifikaciju L-fenilalanina
SP  - 1
EP  - 39
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6163
ER  - 

@mastersthesis{
author = "Maksimović, Dušan",
year = "2023",
abstract = "Fenilketonurija (PKU) je poremećaj metabolizma fenilalanina koji se prenosi autozomno recesivnim putem i jedan je od najčešćih naslednih poremećaja metabolizma aminokiselina. PKU je posledica mutacije enzima jetre, fenilalanin hidroksilaze, koja katalizuje hidroksilaciju fenilalanina (L-Phe) u tirozin (L-Tyr). Nedostatak ovog enzima uzrokuje nagomilavanje L-Phe u organizmu, što za posledicu ima niz neurotoksičnih efekata kao i razvoj mentalne retardacije. Razvoj i primena neonatalnih skrining testova širom sveta su omogućili blagovremeno uspostavljanje dijagnoze i tretmana PKU. Metode koje se koriste za neonatalni skrining su Gutrijeva metoda, fluorimetrijski testovi, enzimski kolorimetrijski testovi, tečna hromatografija visokih performansi (HPLC) i masena spektrometrija (MS). Ubrzan razvoj biohemije i biotehnologije omogućio je bolje razumevanje molekularne osnove PKU i unapredio je skrinig testove za blagovremenu dijagnostiku PKU zasnovane na efiksanoj kvantifikaciji L-Phe.
U fokusu ovog master rada je rekombinantna L-fenilalanin dehidrogenaza (PheDH) bakterijskog porekla. Kako je ovaj enzim obećavajući kandidat za razvoj biosenzora za monitoring PKU, ciljevi rada su bili proizvodnja rekombinantnog enzima, optimizacija PheDH kolorimetrijskog eseja sa rastvornim tetrazolijum solima (WST-8) za kvantifikaciju L-Phe i evaluacija potencijalne primene razvijenog eseja.",
title = "Evaluacija i primena kolorimetrijskog eseja sa rastvornim tetrazolijum solima za kvantifikaciju L-fenilalanina",
pages = "1-39",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6163"
}

Maksimović, D.. (2023). Evaluacija i primena kolorimetrijskog eseja sa rastvornim tetrazolijum solima za kvantifikaciju L-fenilalanina. , 1-39.
https://hdl.handle.net/21.15107/rcub_cherry_6163

Maksimović D. Evaluacija i primena kolorimetrijskog eseja sa rastvornim tetrazolijum solima za kvantifikaciju L-fenilalanina. 2023;:1-39.
https://hdl.handle.net/21.15107/rcub_cherry_6163 .

Maksimović, Dušan, "Evaluacija i primena kolorimetrijskog eseja sa rastvornim tetrazolijum solima za kvantifikaciju L-fenilalanina" (2023):1-39,
https://hdl.handle.net/21.15107/rcub_cherry_6163 .

TY  - CHAP
AU  - Trbojević-Ivić, Jovana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6339
AB  - Ovalbumin (OVA) is a multi-faceted protein with an immense significance in the human nutrition and food industry. As the most abundant protein of the egg white it contributes to the overall nutritional quality and functional properties of eggs. Proteolytic digestion of OVA yields bioactive peptides (OVA-BAPs) as highly regarded nutraceuticals with various health-promoting and disease-preventing benefits. The aim of this chapter is to present state-of-the-art in the research of OVA-BAPs. Based on the complexity of the chosen subject and the analysis of literature data, chapter is thematically divided into four sections. The first section will present trends and forecasts in the global BAP market, identifying key market segments and stakeholders and addressing the main challenges in production, application and distribution of BAPs. The second section will review current methodologies for production of food-derived BAPs, highlighting enzyme hydrolysis as the most comprehensive method. The third section represents a core unit of this chapter in which a detailed overview of OVA-BAP will be given. OVA-BAP bioactivity is the result of a complex interplay between their structural, biochemical, and pharmacokinetic properties, but it is also greatly affected by the method of OVA processing and OVA-BAP extraction. Effect of all these critical factors will be examined in detail. In the final section advances in production, functional characterization and applications of OVA-BAPs will be presented. Immobilization is the most comprehensive strategy for stabilization and activation of industrial enzymes. Efficiency of immobilized proteases in OVA-BAP production will be elucidated in this section, particularly referring to nanoimmobilized proteases. Artificial intelligence and machine learning are becoming prominent analytical methods in the screening of nutraceuticals and design of functional food. Their incorporation within the existing methodology for functional characterization of OVA-BAP will be elucidated. Bioavailability is the crucial factor affecting the intended health benefit of nutraceuticals. It is strongly affected by pharmacokinetics of the nutraceutical. Therefore, the final part of this chapter will highlight the importance of nanobiotechnology to improve bioavailability and thus bioactivity of OVA-BAPs.
PB  - Nova Science Publishers, Inc.
T2  - Advances in Health and Disease
T1  - Ovalbumin as a Source of Bioactive Peptides
VL  - 74
SP  - 1
EP  - 42
ER  - 

@inbook{
author = "Trbojević-Ivić, Jovana",
year = "2023",
abstract = "Ovalbumin (OVA) is a multi-faceted protein with an immense significance in the human nutrition and food industry. As the most abundant protein of the egg white it contributes to the overall nutritional quality and functional properties of eggs. Proteolytic digestion of OVA yields bioactive peptides (OVA-BAPs) as highly regarded nutraceuticals with various health-promoting and disease-preventing benefits. The aim of this chapter is to present state-of-the-art in the research of OVA-BAPs. Based on the complexity of the chosen subject and the analysis of literature data, chapter is thematically divided into four sections. The first section will present trends and forecasts in the global BAP market, identifying key market segments and stakeholders and addressing the main challenges in production, application and distribution of BAPs. The second section will review current methodologies for production of food-derived BAPs, highlighting enzyme hydrolysis as the most comprehensive method. The third section represents a core unit of this chapter in which a detailed overview of OVA-BAP will be given. OVA-BAP bioactivity is the result of a complex interplay between their structural, biochemical, and pharmacokinetic properties, but it is also greatly affected by the method of OVA processing and OVA-BAP extraction. Effect of all these critical factors will be examined in detail. In the final section advances in production, functional characterization and applications of OVA-BAPs will be presented. Immobilization is the most comprehensive strategy for stabilization and activation of industrial enzymes. Efficiency of immobilized proteases in OVA-BAP production will be elucidated in this section, particularly referring to nanoimmobilized proteases. Artificial intelligence and machine learning are becoming prominent analytical methods in the screening of nutraceuticals and design of functional food. Their incorporation within the existing methodology for functional characterization of OVA-BAP will be elucidated. Bioavailability is the crucial factor affecting the intended health benefit of nutraceuticals. It is strongly affected by pharmacokinetics of the nutraceutical. Therefore, the final part of this chapter will highlight the importance of nanobiotechnology to improve bioavailability and thus bioactivity of OVA-BAPs.",
publisher = "Nova Science Publishers, Inc.",
journal = "Advances in Health and Disease",
booktitle = "Ovalbumin as a Source of Bioactive Peptides",
volume = "74",
pages = "1-42"
}

Trbojević-Ivić, J.. (2023). Ovalbumin as a Source of Bioactive Peptides. in Advances in Health and Disease
Nova Science Publishers, Inc.., 74, 1-42.

Trbojević-Ivić J. Ovalbumin as a Source of Bioactive Peptides. in Advances in Health and Disease. 2023;74:1-42..

Trbojević-Ivić, Jovana, "Ovalbumin as a Source of Bioactive Peptides" in Advances in Health and Disease, 74 (2023):1-42.

TY  - CHAP
AU  - Lopandić, Zorana
AU  - Protić-Rosić, Isidora
AU  - Trbojević-Ivić, Jovana
AU  - Zlatanova, Milena
AU  - Gavrović-Jankulović, Marija
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6340
AB  - Ovalbumin (OVA) is the most abundant egg white protein. It is a globular, acidic phosphorylated glycoprotein of the serpin family with a molecular weight of 45 kDa. OVA is rich in essential amino acids and upon proteolytic digestion yields bioactive peptides (BAPs), recognized nutraceuticals with hypotensive, antimicrobial, antioxidant, and anticancer properties that contribute to the overall nutritional and health benefits of eggs. OVA is a common choice in the food, biomedical, and pharmaceutical industries due to its useful properties during food processing, capacity to form biocompatible gels, and special properties as an effective transporter for a variety of nutraceuticals and pharmaceuticals. Cellular agriculture is an innovative interdisciplinary approach that bypasses conventional animal husbandry in the production of animal proteins. OVA expressed in Trichoderma reesei (T. reesei) most closely mimics the structural and functional properties of its natural homolog and is therefore considered a sustainable alternative to chicken egg white protein powder.
Egg allergy poses serious concerns for food safety and an important socioeconomic burden to the food sector and public health. OVA has been extensively studied as an important egg allergen in mice and in vitro experimental models, providing fundamental insights into the molecular mechanisms of allergy and identifying new therapeutic targets. This chapter focuses on providing a comprehensive overview of the state-of-the-art of OVA in human nutrition and the food industry. After presenting the structure underlying the functional properties of OVA, we provide a critical perspective on cellular agriculture as a non-poultry production of OVA. Additionally, the detailed nutritional and biotechnological significance of OVA is elaborated. The final part of this chapter provides a comprehensive insight into OVA as a model antigen and food allergen from a food safety perspective.
PB  - Nova Science Publishers, Inc.
T2  - Advances in Health and Disease
T1  - Ovalbumin - Two Sides of the Same Coin
VL  - 74
SP  - 43
EP  - 100
ER  - 

@inbook{
author = "Lopandić, Zorana and Protić-Rosić, Isidora and Trbojević-Ivić, Jovana and Zlatanova, Milena and Gavrović-Jankulović, Marija",
year = "2023",
abstract = "Ovalbumin (OVA) is the most abundant egg white protein. It is a globular, acidic phosphorylated glycoprotein of the serpin family with a molecular weight of 45 kDa. OVA is rich in essential amino acids and upon proteolytic digestion yields bioactive peptides (BAPs), recognized nutraceuticals with hypotensive, antimicrobial, antioxidant, and anticancer properties that contribute to the overall nutritional and health benefits of eggs. OVA is a common choice in the food, biomedical, and pharmaceutical industries due to its useful properties during food processing, capacity to form biocompatible gels, and special properties as an effective transporter for a variety of nutraceuticals and pharmaceuticals. Cellular agriculture is an innovative interdisciplinary approach that bypasses conventional animal husbandry in the production of animal proteins. OVA expressed in Trichoderma reesei (T. reesei) most closely mimics the structural and functional properties of its natural homolog and is therefore considered a sustainable alternative to chicken egg white protein powder.
Egg allergy poses serious concerns for food safety and an important socioeconomic burden to the food sector and public health. OVA has been extensively studied as an important egg allergen in mice and in vitro experimental models, providing fundamental insights into the molecular mechanisms of allergy and identifying new therapeutic targets. This chapter focuses on providing a comprehensive overview of the state-of-the-art of OVA in human nutrition and the food industry. After presenting the structure underlying the functional properties of OVA, we provide a critical perspective on cellular agriculture as a non-poultry production of OVA. Additionally, the detailed nutritional and biotechnological significance of OVA is elaborated. The final part of this chapter provides a comprehensive insight into OVA as a model antigen and food allergen from a food safety perspective.",
publisher = "Nova Science Publishers, Inc.",
journal = "Advances in Health and Disease",
booktitle = "Ovalbumin - Two Sides of the Same Coin",
volume = "74",
pages = "43-100"
}

Lopandić, Z., Protić-Rosić, I., Trbojević-Ivić, J., Zlatanova, M.,& Gavrović-Jankulović, M.. (2023). Ovalbumin - Two Sides of the Same Coin. in Advances in Health and Disease
Nova Science Publishers, Inc.., 74, 43-100.

Lopandić Z, Protić-Rosić I, Trbojević-Ivić J, Zlatanova M, Gavrović-Jankulović M. Ovalbumin - Two Sides of the Same Coin. in Advances in Health and Disease. 2023;74:43-100..

Lopandić, Zorana, Protić-Rosić, Isidora, Trbojević-Ivić, Jovana, Zlatanova, Milena, Gavrović-Jankulović, Marija, "Ovalbumin - Two Sides of the Same Coin" in Advances in Health and Disease, 74 (2023):43-100.

TY  - CHAP
AU  - Ćirić, Ivanka
AU  - Sredojević, Milica
AU  - Dabić Zagorac, Dragana
AU  - Fotirić-Akšić, Milica
AU  - Meland, Mekjell
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6191
AB  - Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.
PB  - Springer
T2  - Reference Series in Phytochemistry
T1  - Bioactive Phytochemicals from Berries Seed Oil Processing By-products
SP  - 431
EP  - 453
DO  - 10.1007/978-3-030-91381-6_19
ER  - 

@inbook{
author = "Ćirić, Ivanka and Sredojević, Milica and Dabić Zagorac, Dragana and Fotirić-Akšić, Milica and Meland, Mekjell and Natić, Maja",
year = "2023",
abstract = "Berry fruits (such as strawberry – Fragaria × ananassa, raspberry – Rubus idaeus, blackberry – Rubus fruticosus, currants – Ribes sp., blueberry – Vaccinium sp., and many others) are known for their health benefits due to their richness in sugars, acids, vitamins, minerals, phenolics, and other nutrients. However, their contents are influenced by various factors, such as species, berry cultivar, ripeness, geographical origin, and growing conditions, and the type of extraction and processing of raw seed material. Generally, the berry industry for juice and fruit-wine production produces vast amounts of by-products (mostly seeds). Since berry seeds contain lipids, these by-products are very interesting as a raw material for oil production. As berry seed oil production generates certain waste, strategies towards reducing and valorizing need to be developed. Unlike beery fruits and berry seed oil, whose composition has been tested many times so far, berry seed oil by-products were the subject of a small number of published papers. Due to chemical richness and heterogeneity, it is expected that berry seed oil by-products to be promising natural bio-resource. Still, it is necessary to consider how many other biologically valuable compounds remain in seed waste. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.",
publisher = "Springer",
journal = "Reference Series in Phytochemistry",
booktitle = "Bioactive Phytochemicals from Berries Seed Oil Processing By-products",
pages = "431-453",
doi = "10.1007/978-3-030-91381-6_19"
}

Ćirić, I., Sredojević, M., Dabić Zagorac, D., Fotirić-Akšić, M., Meland, M.,& Natić, M.. (2023). Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry
Springer., 431-453.
https://doi.org/10.1007/978-3-030-91381-6_19

Ćirić I, Sredojević M, Dabić Zagorac D, Fotirić-Akšić M, Meland M, Natić M. Bioactive Phytochemicals from Berries Seed Oil Processing By-products. in Reference Series in Phytochemistry. 2023;:431-453.
doi:10.1007/978-3-030-91381-6_19 .

Ćirić, Ivanka, Sredojević, Milica, Dabić Zagorac, Dragana, Fotirić-Akšić, Milica, Meland, Mekjell, Natić, Maja, "Bioactive Phytochemicals from Berries Seed Oil Processing By-products" in Reference Series in Phytochemistry (2023):431-453,
https://doi.org/10.1007/978-3-030-91381-6_19 . .

TY  - JOUR
AU  - Akšić Fotirić, Milica
AU  - Tešić, Živoslav Lj.
AU  - Kalaba, Milica
AU  - Ćirić, Ivanka
AU  - Pezo, Lato
AU  - Lončar (born Ćurčić), Biljana
AU  - Gašić, Uroš
AU  - Dojčinović, Biljana P.
AU  - Tosti, Tomislav
AU  - Meland, Mekjell
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6309
AB  - The aim of this study was to find the chemical parameters for the differentiation of plum
cultivars grown along the fjord areas of Western Norway and Eastern Norway, having specific
agroclimatic conditions. Chemical analysis of the fruits confirmed the contents of 13 quantified
elements, 22 sugar compounds, 11 organic acids, 19 phenolic compounds, and antioxidant activity in
68 plum cultivars. Dominated contents were noted for nitrogen (with the maximum mean value of
3.11%), potassium (8055.80 mg/kg), and phosphorous (7878.88 mg/kg). Averagely, the highest level
of sugars was determined for glucose (244.46 g/kg), fructose (197.92 g/kg), sucrose (208.25 g/kg),
and sorbitol (98.02 g/kg), organic acids for malic acid (24.06 g/kg), and for polyphenol compounds
were 5-O-caffeoylquinic acid (66.31 mg/kg), and rutin (58.06 mg/kg). Applied principal component
analysis has been useful for distinguishing the plum cultivars from three areas in Norway where
copper, iron, potassium, magnesium, manganese, and sodium; sucrose, ribose, maltose, and raffinose;
p-hydroxybenzoic acid, rutin, ferulic acid, kaempferol 7-O-glucoside, p-coumaric acid, and 5-Ocaffeoylquinic acid were the most influential. In regard to human health and future breeding work
that will have the aim to produce functional food with high health-related compounds, the plum
cultivar ‘Mallard’ should be underlined due to the high level of elements, ‘Valor’ due to high sugar
content, ‘Helgøyplomme’ due to content of organic acids, and ‘Diamond’ due to the content of
phenolic compounds.
PB  - MDPI
T2  - Horticulturae
T1  - Breakthrough Analysis of Chemical Composition and Applied Chemometrics of European Plum Cultivars Grown in Norway
VL  - 9
SP  - 477
DO  - 10.3390/horticulturae9040477
ER  - 

@article{
author = "Akšić Fotirić, Milica and Tešić, Živoslav Lj. and Kalaba, Milica and Ćirić, Ivanka and Pezo, Lato and Lončar (born Ćurčić), Biljana and Gašić, Uroš and Dojčinović, Biljana P. and Tosti, Tomislav and Meland, Mekjell",
year = "2023",
abstract = "The aim of this study was to find the chemical parameters for the differentiation of plum
cultivars grown along the fjord areas of Western Norway and Eastern Norway, having specific
agroclimatic conditions. Chemical analysis of the fruits confirmed the contents of 13 quantified
elements, 22 sugar compounds, 11 organic acids, 19 phenolic compounds, and antioxidant activity in
68 plum cultivars. Dominated contents were noted for nitrogen (with the maximum mean value of
3.11%), potassium (8055.80 mg/kg), and phosphorous (7878.88 mg/kg). Averagely, the highest level
of sugars was determined for glucose (244.46 g/kg), fructose (197.92 g/kg), sucrose (208.25 g/kg),
and sorbitol (98.02 g/kg), organic acids for malic acid (24.06 g/kg), and for polyphenol compounds
were 5-O-caffeoylquinic acid (66.31 mg/kg), and rutin (58.06 mg/kg). Applied principal component
analysis has been useful for distinguishing the plum cultivars from three areas in Norway where
copper, iron, potassium, magnesium, manganese, and sodium; sucrose, ribose, maltose, and raffinose;
p-hydroxybenzoic acid, rutin, ferulic acid, kaempferol 7-O-glucoside, p-coumaric acid, and 5-Ocaffeoylquinic acid were the most influential. In regard to human health and future breeding work
that will have the aim to produce functional food with high health-related compounds, the plum
cultivar ‘Mallard’ should be underlined due to the high level of elements, ‘Valor’ due to high sugar
content, ‘Helgøyplomme’ due to content of organic acids, and ‘Diamond’ due to the content of
phenolic compounds.",
publisher = "MDPI",
journal = "Horticulturae",
title = "Breakthrough Analysis of Chemical Composition and Applied Chemometrics of European Plum Cultivars Grown in Norway",
volume = "9",
pages = "477",
doi = "10.3390/horticulturae9040477"
}

Akšić Fotirić, M., Tešić, Ž. Lj., Kalaba, M., Ćirić, I., Pezo, L., Lončar (born Ćurčić), B., Gašić, U., Dojčinović, B. P., Tosti, T.,& Meland, M.. (2023). Breakthrough Analysis of Chemical Composition and Applied Chemometrics of European Plum Cultivars Grown in Norway. in Horticulturae
MDPI., 9, 477.
https://doi.org/10.3390/horticulturae9040477

Akšić Fotirić M, Tešić ŽL, Kalaba M, Ćirić I, Pezo L, Lončar (born Ćurčić) B, Gašić U, Dojčinović BP, Tosti T, Meland M. Breakthrough Analysis of Chemical Composition and Applied Chemometrics of European Plum Cultivars Grown in Norway. in Horticulturae. 2023;9:477.
doi:10.3390/horticulturae9040477 .

Akšić Fotirić, Milica, Tešić, Živoslav Lj., Kalaba, Milica, Ćirić, Ivanka, Pezo, Lato, Lončar (born Ćurčić), Biljana, Gašić, Uroš, Dojčinović, Biljana P., Tosti, Tomislav, Meland, Mekjell, "Breakthrough Analysis of Chemical Composition and Applied Chemometrics of European Plum Cultivars Grown in Norway" in Horticulturae, 9 (2023):477,
https://doi.org/10.3390/horticulturae9040477 . .

TY  - CONF
AU  - Rabrenović, Biljana
AU  - Akšić Fotirić, Milica
AU  - Rašović, Aleksandra
AU  - Dabic Zagorac, Dragana
AU  - Sredojević, Milica
AU  - Ćirić, Ivanka
AU  - Obradović, Nataša
AU  - Volić, Mina
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6319
AB  - U industriji sokova, prilikom proizvodnje soka od maline, seme se uklanja
kao neželjeni sastojak odnosno nusproizvod (biootpad). Inspirisani nelinearnim
pristupom „take-make-dispose-recycle”, pokušali smo da razvijemo strategiju za
valorizaciju semena maline u cilju dobijanja hladno presovanog ulja i bioaktivnih
ekstrakata iz pogače, sa mogućom primenom u prehrambenoj i kozmetičkoj industriji.
S obzirom da seme maline sadrži značajnu količinu ulja (10-23%) upotrebljeno je
za izdvajanje ulja postupkom hladnog presovanja. Ispitan je sastav masnih kiselina
gasnom hromatografijom metilestara kao i oksidativna stabilnost dobijenog ulja,
primenom Oxitest uređaja. Posle izdvajanja ulja, pogača, koja se takođe smatra
nusproizvodom, korišćena je za ekstrakciju bioaktivnih komponenti. Vodeći se
principom „zelene” ekstrakcije, primenjeno je nekoliko kombinacija rastvarača.
Rezultati ukupnog sadržaja polifenola i antioksidativne aktivnosti upotrebljeni su za
odabir najefikasnijeg ekstrakcionog sredstva.
PB  - Novi Sad : Industrijsko bilje
C3  - Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023
T1  - Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.
SP  - 129
EP  - 139
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6319
ER  - 

@conference{
author = "Rabrenović, Biljana and Akšić Fotirić, Milica and Rašović, Aleksandra and Dabic Zagorac, Dragana and Sredojević, Milica and Ćirić, Ivanka and Obradović, Nataša and Volić, Mina and Natić, Maja",
year = "2023",
abstract = "U industriji sokova, prilikom proizvodnje soka od maline, seme se uklanja
kao neželjeni sastojak odnosno nusproizvod (biootpad). Inspirisani nelinearnim
pristupom „take-make-dispose-recycle”, pokušali smo da razvijemo strategiju za
valorizaciju semena maline u cilju dobijanja hladno presovanog ulja i bioaktivnih
ekstrakata iz pogače, sa mogućom primenom u prehrambenoj i kozmetičkoj industriji.
S obzirom da seme maline sadrži značajnu količinu ulja (10-23%) upotrebljeno je
za izdvajanje ulja postupkom hladnog presovanja. Ispitan je sastav masnih kiselina
gasnom hromatografijom metilestara kao i oksidativna stabilnost dobijenog ulja,
primenom Oxitest uređaja. Posle izdvajanja ulja, pogača, koja se takođe smatra
nusproizvodom, korišćena je za ekstrakciju bioaktivnih komponenti. Vodeći se
principom „zelene” ekstrakcije, primenjeno je nekoliko kombinacija rastvarača.
Rezultati ukupnog sadržaja polifenola i antioksidativne aktivnosti upotrebljeni su za
odabir najefikasnijeg ekstrakcionog sredstva.",
publisher = "Novi Sad : Industrijsko bilje",
journal = "Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023",
title = "Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.",
pages = "129-139",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6319"
}

Rabrenović, B., Akšić Fotirić, M., Rašović, A., Dabic Zagorac, D., Sredojević, M., Ćirić, I., Obradović, N., Volić, M.,& Natić, M.. (2023). Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.. in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023
Novi Sad : Industrijsko bilje., 129-139.
https://hdl.handle.net/21.15107/rcub_cherry_6319

Rabrenović B, Akšić Fotirić M, Rašović A, Dabic Zagorac D, Sredojević M, Ćirić I, Obradović N, Volić M, Natić M. Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake.. in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023. 2023;:129-139.
https://hdl.handle.net/21.15107/rcub_cherry_6319 .

Rabrenović, Biljana, Akšić Fotirić, Milica, Rašović, Aleksandra, Dabic Zagorac, Dragana, Sredojević, Milica, Ćirić, Ivanka, Obradović, Nataša, Volić, Mina, Natić, Maja, "Valorization of raspberry seeds in order to obtain cold- pressed oil and bioactive extracts from oil cake." in Production and Processing of Oilseeds, Proceedings of the 64th Oil Industry Conference, Herceg Novi, Crna Gora, 25-30. June 2023 (2023):129-139,
https://hdl.handle.net/21.15107/rcub_cherry_6319 .

TY  - CONF
AU  - Sredojević, Milica
AU  - Ćirić, Ivanka
AU  - Dabić Zagorac, Dragana
AU  - Fotirić-Akšić, Milica
AU  - Rabrenović, Biljana
AU  - Obradović, Nataša
AU  - Volić, Mina
AU  - Natić, Maja
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6332
AB  - The amount of fruits and vegetables losses in Republic of Serbia were over 150 000 t in 2020, 
according to FAOSTAT. United Nations Development Programme (UNDP) support 
innovative solutions that saves and renews natural resources and energy, prolongs the use of 
materials and products, and reduces waste. These solutions are of strategic importance and 
directly affect the protection of the environment. Seeds, peels, and pomace wasted in various 
stages of fruits processing are abundant in valuable components and considered as great 
source of antioxidants. Present research is designed to apply the principles of circular 
practices on green extraction procedures and characterization of natural active formulations 
from juice production industry waste. Starting raw material was raspberry seed, as source of 
ingredients with antioxidant and antimicrobial potential. Oils were extracted from seeds and 
the remaining cold-pressed cake was used for the extraction of polyphenols. Green extraction 
procedure was optimized by using several environmentally acceptable solvents and efficiency 
of applied eutectic mixtures were determined based on content of total polyphenols and 
antioxidant potential. Liquid and high-performance thin-layer chromatographies were used to 
estimate the contents of ellagic acid (free and total) and phenolic profile, respectively. Our 
goal is to encapsulate the obtained extracts, to ensure greater stability of active ingredients, 
their controlled and prolonged release, all in order to obtain technological solutions in food 
industry (e.g. edible coatings) and cosmetics. By protecting resources and the environment, 
our non-linear study is designed to promote the take-make-dispose-recycle approach and it is 
financially supported by the UNDP Serbia (2023).
PB  - Istočno Sarajevo : Poljoprivredni fakultet
C3  - XIV International Scientific Agriculture Symposium "Agrosym 2023"
T1  - Raspberry seeds as a source of active compounds for encapsulates
SP  - 501
EP  - 501
ER  - 

@conference{
author = "Sredojević, Milica and Ćirić, Ivanka and Dabić Zagorac, Dragana and Fotirić-Akšić, Milica and Rabrenović, Biljana and Obradović, Nataša and Volić, Mina and Natić, Maja",
year = "2023",
abstract = "The amount of fruits and vegetables losses in Republic of Serbia were over 150 000 t in 2020, 
according to FAOSTAT. United Nations Development Programme (UNDP) support 
innovative solutions that saves and renews natural resources and energy, prolongs the use of 
materials and products, and reduces waste. These solutions are of strategic importance and 
directly affect the protection of the environment. Seeds, peels, and pomace wasted in various 
stages of fruits processing are abundant in valuable components and considered as great 
source of antioxidants. Present research is designed to apply the principles of circular 
practices on green extraction procedures and characterization of natural active formulations 
from juice production industry waste. Starting raw material was raspberry seed, as source of 
ingredients with antioxidant and antimicrobial potential. Oils were extracted from seeds and 
the remaining cold-pressed cake was used for the extraction of polyphenols. Green extraction 
procedure was optimized by using several environmentally acceptable solvents and efficiency 
of applied eutectic mixtures were determined based on content of total polyphenols and 
antioxidant potential. Liquid and high-performance thin-layer chromatographies were used to 
estimate the contents of ellagic acid (free and total) and phenolic profile, respectively. Our 
goal is to encapsulate the obtained extracts, to ensure greater stability of active ingredients, 
their controlled and prolonged release, all in order to obtain technological solutions in food 
industry (e.g. edible coatings) and cosmetics. By protecting resources and the environment, 
our non-linear study is designed to promote the take-make-dispose-recycle approach and it is 
financially supported by the UNDP Serbia (2023).",
publisher = "Istočno Sarajevo : Poljoprivredni fakultet",
journal = "XIV International Scientific Agriculture Symposium "Agrosym 2023"",
title = "Raspberry seeds as a source of active compounds for encapsulates",
pages = "501-501"
}

Sredojević, M., Ćirić, I., Dabić Zagorac, D., Fotirić-Akšić, M., Rabrenović, B., Obradović, N., Volić, M.,& Natić, M.. (2023). Raspberry seeds as a source of active compounds for encapsulates. in XIV International Scientific Agriculture Symposium "Agrosym 2023"
Istočno Sarajevo : Poljoprivredni fakultet., 501-501.

Sredojević M, Ćirić I, Dabić Zagorac D, Fotirić-Akšić M, Rabrenović B, Obradović N, Volić M, Natić M. Raspberry seeds as a source of active compounds for encapsulates. in XIV International Scientific Agriculture Symposium "Agrosym 2023". 2023;:501-501..

Sredojević, Milica, Ćirić, Ivanka, Dabić Zagorac, Dragana, Fotirić-Akšić, Milica, Rabrenović, Biljana, Obradović, Nataša, Volić, Mina, Natić, Maja, "Raspberry seeds as a source of active compounds for encapsulates" in XIV International Scientific Agriculture Symposium "Agrosym 2023" (2023):501-501.

TY  - JOUR
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6281
AB  - Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.
PB  - Elsevier
T2  - Journal of Molecular Liquids
T1  - Potential energy surfaces of antiparallel water-water interactions
VL  - 389
SP  - 122758
DO  - 10.1016/j.molliq.2023.122758
ER  - 

@article{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan and Zarić, Snežana D.",
year = "2023",
abstract = "Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of −4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than −2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°–120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α < 140° have interaction energies up to −3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor–donor roles of two water molecules.",
publisher = "Elsevier",
journal = "Journal of Molecular Liquids",
title = "Potential energy surfaces of antiparallel water-water interactions",
volume = "389",
pages = "122758",
doi = "10.1016/j.molliq.2023.122758"
}

Milovanović, M. R., Živković, J. M., Ninković, D.,& Zarić, S. D.. (2023). Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids
Elsevier., 389, 122758.
https://doi.org/10.1016/j.molliq.2023.122758

Milovanović MR, Živković JM, Ninković D, Zarić SD. Potential energy surfaces of antiparallel water-water interactions. in Journal of Molecular Liquids. 2023;389:122758.
doi:10.1016/j.molliq.2023.122758 .

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan, Zarić, Snežana D., "Potential energy surfaces of antiparallel water-water interactions" in Journal of Molecular Liquids, 389 (2023):122758,
https://doi.org/10.1016/j.molliq.2023.122758 . .

TY  - CONF
AU  - Zarić, Snežana
AU  - Milovanović, Milan
AU  - Stanković, Ivana M.
AU  - (Andrić) Živković, Jelena
AU  - Ninkovic, Dragan
AU  - Hall, Michael B.
PY  - 2023
UR  - https://icqc2023.org/
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6337
C3  - 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia
T1  - Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state
SP  - 51
EP  - 51
ER  - 

@conference{
author = "Zarić, Snežana and Milovanović, Milan and Stanković, Ivana M. and (Andrić) Živković, Jelena and Ninkovic, Dragan and Hall, Michael B.",
year = "2023",
journal = "17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia",
title = "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state",
pages = "51-51"
}

Zarić, S., Milovanović, M., Stanković, I. M., (Andrić) Živković, J., Ninkovic, D.,& Hall, M. B.. (2023). Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia, 51-51.

Zarić S, Milovanović M, Stanković IM, (Andrić) Živković J, Ninkovic D, Hall MB. Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia. 2023;:51-51..

Zarić, Snežana, Milovanović, Milan, Stanković, Ivana M., (Andrić) Živković, Jelena, Ninkovic, Dragan, Hall, Michael B., "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state" in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia (2023):51-51.

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - www.iccbikg2023.kg.ac.rs
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6342
AB  - Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Benzene and water – different or similar?
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "Considering the properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water does. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. The majority of the benzene/benzene interactions in the crystal structures in the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. A large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition, water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts, the O-H bonds of water molecules are in antiparallel orientation. In benzene/benzene interactions at large horizontal displacements, two C-H bonds also are in the antiparallel orientation. This shows that although the two molecules are different, both of them form antiparallel interactions with a local O-H and C-H dipole moments.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Benzene and water – different or similar?"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia.

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Benzene and water – different or similar?. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;..

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Benzene and water – different or similar?" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023).

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Stanković, Ivana M.
AU  - Ninković, Dragan B.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - www.iccbikg2023.kg.ac.rs
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6346
AB  - Water is one of the most important molecules on the Earth. Since water plays a crucial role in many life processes, it is of great importance to understand every aspect of its behavior and interactions with itself and its surroundings. It is known that water molecules can interact via classical hydrogen bonds and antiparallel interactions, with interaction energies of - 5.02 kcal/mol and -4.22 kcal/mol, respectively. Besides these attractive interactions, repulsive interactions were also noticed. In this work, we analyzed repulsive water-water contacts from the Cambridge Structural Database. All interaction energies were calculated at the so- called gold standard, i.e., CCSD(T)/CBS level of theory. It was found that among all water-water contacts, ca. 20% (2035 contacts) are repulsive with interaction energies mainly up to 2 kcal/mol. Most of these repulsive contacts do not belong to two main groups of water-water contacts. Namely, 12.8% of all repulsive contacts can be classified as classical hydrogen bonds, 2.1% to the antiparallel interactions, and the rest (85.3%) as remaining contacts. This study points out that additional attention should be paid when one deals with contacts including water or, eventually, hydrogen atoms in general.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Repulsive water-water contacts from Cambridge Structural Database
SP  - 637
EP  - 640
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Stanković, Ivana M. and Ninković, Dragan B. and Zarić, Snežana D.",
year = "2023",
abstract = "Water is one of the most important molecules on the Earth. Since water plays a crucial role in many life processes, it is of great importance to understand every aspect of its behavior and interactions with itself and its surroundings. It is known that water molecules can interact via classical hydrogen bonds and antiparallel interactions, with interaction energies of - 5.02 kcal/mol and -4.22 kcal/mol, respectively. Besides these attractive interactions, repulsive interactions were also noticed. In this work, we analyzed repulsive water-water contacts from the Cambridge Structural Database. All interaction energies were calculated at the so- called gold standard, i.e., CCSD(T)/CBS level of theory. It was found that among all water-water contacts, ca. 20% (2035 contacts) are repulsive with interaction energies mainly up to 2 kcal/mol. Most of these repulsive contacts do not belong to two main groups of water-water contacts. Namely, 12.8% of all repulsive contacts can be classified as classical hydrogen bonds, 2.1% to the antiparallel interactions, and the rest (85.3%) as remaining contacts. This study points out that additional attention should be paid when one deals with contacts including water or, eventually, hydrogen atoms in general.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Repulsive water-water contacts from Cambridge Structural Database",
pages = "637-640"
}

Milovanović, M. R., Živković, J. M., Stanković, I. M., Ninković, D. B.,& Zarić, S. D.. (2023). Repulsive water-water contacts from Cambridge Structural Database. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 637-640.

Milovanović MR, Živković JM, Stanković IM, Ninković DB, Zarić SD. Repulsive water-water contacts from Cambridge Structural Database. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:637-640..

Milovanović, Milan R., Živković, Jelena M., Stanković, Ivana M., Ninković, Dragan B., Zarić, Snežana D., "Repulsive water-water contacts from Cambridge Structural Database" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):637-640.

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - https://physics.mff.cuni.cz/kchfo/MIB23
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6350
AB  - Considering properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water has. Quantum chemical calculations showed that minima on potential surface of water/water interactions is hydrogen bond, where dipole moment of water plays important role. The calculations show that the minima on potential surface for benzene/benzene interactions are stacking (parallel displaced) geometry and T-shaped geometry. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. Majority of the benzene/benzene interactions in the crystal structures in the CSD are tacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. Large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Fig. 1). In benzene/benzene interactions at large horizontal displacements two C-H bonds also are in the antiparallel orientation (Fig. 1).
C3  - Modeling Interactions in Biomolecules IX, Pruhonice, 10th-14th September 2023
T1  - Differences and Similarities in Benzene/Benzene and Water/Water Interactions
SP  - 56
EP  - 56
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "Considering properties of water and benzene molecules, one can expect very different benzene/benzene and water/water interactions. Benzene does not have a dipole moment, while water has. Quantum chemical calculations showed that minima on potential surface of water/water interactions is hydrogen bond, where dipole moment of water plays important role. The calculations show that the minima on potential surface for benzene/benzene interactions are stacking (parallel displaced) geometry and T-shaped geometry. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed the most frequent benzene/benzene and water/water geometries. Majority of the benzene/benzene interactions in the crystal structures in the CSD are tacking interactions with large horizontal displacements, and not geometries that are minima on benzene/benzene potential surface. Large number of the water/water contacts in the CSD are hydrogen bonds, 70% of all attractive water/water interactions. In addition water/water contacts with two water forming antiparallel interactions are 20% of all attractive water/water contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Fig. 1). In benzene/benzene interactions at large horizontal displacements two C-H bonds also are in the antiparallel orientation (Fig. 1).",
journal = "Modeling Interactions in Biomolecules IX, Pruhonice, 10th-14th September 2023",
title = "Differences and Similarities in Benzene/Benzene and Water/Water Interactions",
pages = "56-56"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Differences and Similarities in Benzene/Benzene and Water/Water Interactions. in Modeling Interactions in Biomolecules IX, Pruhonice, 10th-14th September 2023, 56-56.

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Differences and Similarities in Benzene/Benzene and Water/Water Interactions. in Modeling Interactions in Biomolecules IX, Pruhonice, 10th-14th September 2023. 2023;:56-56..

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Differences and Similarities in Benzene/Benzene and Water/Water Interactions" in Modeling Interactions in Biomolecules IX, Pruhonice, 10th-14th September 2023 (2023):56-56.

TY  - CONF
AU  - Milovanović, Milan R.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Blagojević, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6371
AB  - In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).
PB  - University of Strasbourg
C3  - The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
T1  - Antiparallel Noncovalent Interactions
ER  - 

@conference{
author = "Milovanović, Milan R. and Živković, Jelena M. and Ninković, Dragan B. and Blagojević, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "In spite of being quite different substances, benzene and water can form similar noncovalent interactions. Analysis of the
data in the crystal structures in the Cambridge Structural Database (CSD) revealed similarities in benzene/benzene and
water/water interactions, since both benzene/benzene and water/water can form antiparallel interactions.
The quantum chemical calculations of potential surface of water/water interactions showed that the minimum is hydrogen
bond. Analysis of the data in the crystal structures in the Cambridge Structural Database (CSD) revealed antiparallel
water/water interactions, in addition to classical hydrogen bonds (1). The geometries of all water/water contacts in the CSD
were analyzed and for all contacts interaction energies were calculated at accurate CCSD(T)/CBS level. The results
showed that the most frequent water/water contacts are hydrogen bonds; hydrogen bonds are 70% of all attractive
water/water interactions. In addition, water/water contacts with antiparallel interactions are 20% of all attractive water/water
contacts. In these contacts O-H bonds of water molecules are in antiparallel orientation (Figure).
The quantum chemical calculations of potential surface of benzene/benzene interactions showed two minima stacking
(parallel displaced) geometry and T-shaped geometry. Analysis of all benzene/benzene contacts in the crystal structures
in the CSD revealed the most frequent benzene/benzene geometries (2). Majority of the benzene/benzene interactions in
the CSD are stacking interactions with large horizontal displacements, and not geometries that are minima on
benzene/benzene potential surface. In benzene/benzene interactions at large horizontal displacements two C-H bonds are in the antiparallel orientation (Figure).
In these O-H and C-H antiparallel interactions two dipoles are in antiparallel orientation enabling close contact of positive
and negative regions of the dipoles. Symmetry Adapted Perturbation Theory (SAPT) analysis showed that electrostatic is
the largest attractive force in the antiparallel interactions. Antiparallel interactions are also possible between O-H and C-H
bonds; in the crystal structures from the CSD these interactions are observed as one of the types of water benzene interactions (3).",
publisher = "University of Strasbourg",
journal = "The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023",
title = "Antiparallel Noncovalent Interactions"
}

Milovanović, M. R., Živković, J. M., Ninković, D. B., Blagojević, J. P.,& Zarić, S. D.. (2023). Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023
University of Strasbourg..

Milovanović MR, Živković JM, Ninković DB, Blagojević JP, Zarić SD. Antiparallel Noncovalent Interactions. in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023. 2023;..

Milovanović, Milan R., Živković, Jelena M., Ninković, Dragan B., Blagojević, Jelena P., Zarić, Snežana D., "Antiparallel Noncovalent Interactions" in The van der Waals-London Discussions, Univesity of Strasbourg, October 26-27th 2023 (2023).

TY  - CONF
AU  - Zarić, Snežana D.
AU  - Milovanović, Milan R.
AU  - Stanković, Ivana M.
AU  - Živković, Jelena M.
AU  - Ninković, Dragan B.
AU  - Hall, Michael B.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6372
AB  - Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.
C3  - 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia
T1  - Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state
ER  - 

@conference{
author = "Zarić, Snežana D. and Milovanović, Milan R. and Stanković, Ivana M. and Živković, Jelena M. and Ninković, Dragan B. and Hall, Michael B.",
year = "2023",
abstract = "Water is one of the most important molecules; it is clear that life on Earth depends on its anomalous properties derived from its unique structure: small size and high polarity [1] as well as flexibility [2]. A fundamental ability of water is hydrogen bonding.
Hydrogen bonds are generally considered strong when the H···Y distance is 2.2 to 2.5 Å and the X—H···Y angle is 170 to 180⁰, whereas for weak hydrogen-bond interactions, the H···Y distance is larger than 3.2 Å and the bond angle is less than 130⁰. Between strong and weak interactions are those ones of the moderate strength [3].
In this work [4], we analyzed geometries of all water–water interactions in the Cambridge Structural Database (CSD). We found 9928 water-water contacts and for all of them we calculated interaction energies at the accurate CCSD(T)/CBS level. Our results indicate two types of attractive water–water interactions; the first type involves the classical hydrogen bonds (dOH < 3.0 Å and α > 120⁰), whereas the second type involves antiparallel O—H bond interactions (Figure 1). Namely, c.a. 70% of attractive water–water contacts are classical hydrogen bonds with most being stronger than -3.3 kcal/mol, while c.a. 19% of attractive water–water contacts are antiparallel dipolar interactions with interaction energies up to -4.7 kcal/mol.",
journal = "17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia",
title = "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state"
}

Zarić, S. D., Milovanović, M. R., Stanković, I. M., Živković, J. M., Ninković, D. B.,& Hall, M. B.. (2023). Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia.

Zarić SD, Milovanović MR, Stanković IM, Živković JM, Ninković DB, Hall MB. Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state. in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia. 2023;..

Zarić, Snežana D., Milovanović, Milan R., Stanković, Ivana M., Živković, Jelena M., Ninković, Dragan B., Hall, Michael B., "Antiparallel interactions as a mode of hydrogen bonding: Case of water in solid state" in 17th International Congress of Quantum Chemistry (17thICQC), Book of abstracts, June 26 – July 1 2023, Bratislava, Slovakia (2023).

TY  - JOUR
AU  - Malenov, Dušan P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6298
AB  - Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.
PB  - MDPI
T2  - Chemistry
T1  - Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database
VL  - 5
IS  - 4
SP  - 2513
EP  - 2541
DO  - 10.3390/chemistry5040164
ER  - 

@article{
author = "Malenov, Dušan P. and Zarić, Snežana D.",
year = "2023",
abstract = "Cambridge Structural Database (CSD) is the largest repository of crystal data, containing over 1.2 million crystal structures of organic, metal–organic and organometallic compounds. It is a powerful research tool in many areas, including the extensive studying of noncovalent interactions. In this review, we show how a thorough analysis of CSD crystal data resulted in recognition of novel types of stacking interactions. Even though stacking interactions were traditionally related to aromatic systems, a number of crystallographic studies have shown that nonaromatic metal–chelate rings, as well as hydrogen-bridged rings, can also form stacking interactions. Joined efforts of a CSD analysis and quantum chemical calculations showed that these new stacking interactions are stronger than stacking interactions of aromatic species and recognized them as very important attractive forces in numerous supramolecular systems.",
publisher = "MDPI",
journal = "Chemistry",
title = "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database",
volume = "5",
number = "4",
pages = "2513-2541",
doi = "10.3390/chemistry5040164"
}

Malenov, D. P.,& Zarić, S. D.. (2023). Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry
MDPI., 5(4), 2513-2541.
https://doi.org/10.3390/chemistry5040164

Malenov DP, Zarić SD. Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database. in Chemistry. 2023;5(4):2513-2541.
doi:10.3390/chemistry5040164 .

Malenov, Dušan P., Zarić, Snežana D., "Recognizing New Types of Stacking Interactions by Analyzing Data in the Cambridge Structural Database" in Chemistry, 5, no. 4 (2023):2513-2541,
https://doi.org/10.3390/chemistry5040164 . .

TY  - CONF
AU  - Malenov, Dušan P.
AU  - Blagojević Filipović, Jelena P.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6345
AB  - The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study
SP  - 625
EP  - 628
DO  - 10.46793/ICCBI23.625M
ER  - 

@conference{
author = "Malenov, Dušan P. and Blagojević Filipović, Jelena P. and Zarić, Snežana D.",
year = "2023",
abstract = "The effects of alkyl substituents on stacking interactions of aromatic ligands in organometallic compounds were studied on two most common ligands with substituents pentamethylcyclopentadienyl (Cp*) and 1-methyl-4-isopropylbenzene (p-cymene). The analysis ofgeometries of interactions found in crystal structures deposited in the Cambridge Structural Database indicated that substituents are involved in interactions with aromatic rings, indicating the combination of stacking and C-and p-cymene ligands. Quantum chemical calculations on p-cymene half-sandwich ruthenium(II) compound showed that additional CB97D2/def2-TZVP interaction energy between two p-cymenecomplexes is -7.56 kcal/mol, while the interaction energy between two corresponding benzene complexes is -3.93 kcal/mol. Ruthenium p-cymene complexes can engage in stacking interactions with large horizontal displacements combined with interactions between the substituents, with a significant interaction energy of -4.57 kcal/mol. These studies show that substituents strengthen stacking interactions of coordinated aromatic rings and modulate their geometries by providing additional simultaneous interactions.",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study",
pages = "625-628",
doi = "10.46793/ICCBI23.625M"
}

Malenov, D. P., Blagojević Filipović, J. P.,& Zarić, S. D.. (2023). Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 625-628.
https://doi.org/10.46793/ICCBI23.625M

Malenov DP, Blagojević Filipović JP, Zarić SD. Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:625-628.
doi:10.46793/ICCBI23.625M .

Malenov, Dušan P., Blagojević Filipović, Jelena P., Zarić, Snežana D., "Substituent effects on stacking interactions of aromatic ligands in organometallic compounds – chemoinformatics and quantum chemical study" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):625-628,
https://doi.org/10.46793/ICCBI23.625M . .

TY  - CONF
AU  - Malenov, Dusan
AU  - Ćeranić, Katarina
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6363
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Modeling ion-π interactions of transition metal complexes
ER  - 

@conference{
author = "Malenov, Dusan and Ćeranić, Katarina and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana",
year = "2023",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Modeling ion-π interactions of transition metal complexes"
}

Malenov, D., Ćeranić, K., Vojislavljević-Vasilev, D.,& Zarić, S.. (2023). Modeling ion-π interactions of transition metal complexes. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023.

Malenov D, Ćeranić K, Vojislavljević-Vasilev D, Zarić S. Modeling ion-π interactions of transition metal complexes. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;..

Malenov, Dusan, Ćeranić, Katarina, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana, "Modeling ion-π interactions of transition metal complexes" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023).

TY  - CONF
AU  - Malenov, Dusan
AU  - (Andrić) Živković, Jelena
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana
PY  - 2023
UR  - https://physics.mff.cuni.cz/kchfo/MIB23/doc/BoA_final.pdf
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6367
C3  - Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023
T1  - Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study
ER  - 

@conference{
author = "Malenov, Dusan and (Andrić) Živković, Jelena and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana",
year = "2023",
journal = "Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023",
title = "Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study"
}

Malenov, D., (Andrić) Živković, J., Vojislavljević-Vasilev, D.,& Zarić, S.. (2023). Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023.

Malenov D, (Andrić) Živković J, Vojislavljević-Vasilev D, Zarić S. Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study. in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023. 2023;..

Malenov, Dusan, (Andrić) Živković, Jelena, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana, "Coordinated Water as Hydrogen Bond Acceptor: Crystallographic and Quantum Chemical Study" in Modeling Interactions in Biomolecules IX, Book of Abstracts, Pruhonice, Prague-Pruhonice, Czech Republic, 10th-14th September 2023 (2023).

TY  - CONF
AU  - Malenov, Dusan
AU  - (Andrić) Živković, Jelena
AU  - Vojislavljević-Vasilev, Dubravka
AU  - Zarić, Snežana
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6368
AB  - Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.
C3  - The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.
T1  - Can Coordinated Water Be a Good Hydrogen Bond Acceptor?
ER  - 

@conference{
author = "Malenov, Dusan and (Andrić) Živković, Jelena and Vojislavljević-Vasilev, Dubravka and Zarić, Snežana",
year = "2023",
abstract = "Hydrogen bond is arguably the most famous of all noncovalent interactions. The majority of contacts between water molecules in the solid state are hydrogen bonds, with a substantial number of antiparallel dipolar interactions as well.1 The crystallographic and quantum chemical studies have shown that the strength of hydrogen bonds of water can be increased by metal coordination.2,3 These previous studies considered coordinated water as hydrogen bond donor. In this study, we wanted to investigate the possibility of coordinated water acting as hydrogen bond acceptor.  The Cambridge Structural Database (CSD) search yielded 1229 hydrogen bonds between coordinated water as hydrogen bond acceptor and uncoordinated water as hydrogen bond donor. These hydrogen bonds are somewhat longer and less directional than hydrogen bonds with donor coordinated water. The strength of these hydrogen bonds was evaluated at the B97D/def2-TZVP level of theory, both on the structures found in the CSD, as well as on the model systems. The obtained energies cover a wide range of values (Figure 1), depending on the charge of the complex, and they can be comparable to the energy of hydrogen bond between two uncoordinated water molecules (-4.84 kcal/mol),2 or even significantly more favorable if the complex is negatively charged. If the complex is positively charged, these interactions are repulsive (Figure 1), but they are still frequently encountered (444 interactions in crystal structures), simultaneously with other (attractive) interactions.  The strength of interactions shows dependence on the orientation of both hydrogen atoms of uncoordinated water, and it is in general greatly influenced by additional contacts of uncoordinated water with neighboring ligands of the metal complex. Even though it is difficult to estimate how strong these interactions are alone, the calculated interaction energies suggest that coordinated water is a better hydrogen bond donor than hydrogen bond acceptor. However, coordinated water acting as hydrogen bond acceptor gives more opportunities for additional interactions, making the supramolecular systems containing studied hydrogen bonds more stable.",
journal = "The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.",
title = "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?"
}

Malenov, D., (Andrić) Živković, J., Vojislavljević-Vasilev, D.,& Zarić, S.. (2023). Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023..

Malenov D, (Andrić) Živković J, Vojislavljević-Vasilev D, Zarić S. Can Coordinated Water Be a Good Hydrogen Bond Acceptor?. in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023.. 2023;..

Malenov, Dusan, (Andrić) Živković, Jelena, Vojislavljević-Vasilev, Dubravka, Zarić, Snežana, "Can Coordinated Water Be a Good Hydrogen Bond Acceptor?" in The van der Waals – London Discussions, Strasbourg, France, Book of Abstracts, 2023. (2023).