TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - 251
SP  - 112442
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2024",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "251",
pages = "112442",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2024). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., 251, 112442.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić SS, Živković J, Zarić SD. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2024;251:112442.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, 251 (2024):112442,
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2024
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6377
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6447
AB  - Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
VL  - 251
SP  - 112442
DO  - 10.1016/j.jinorgbio.2023.112442
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2024",
abstract = "Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond where amino acid plays the role of the H-donor (NH/O), and two where it plays the role of the H-acceptor (O1/HO, O1 is a coordinated oxygen atom, and, O2/HO, O2 is a non-coordinated oxygen atom) were investigated. The calculations were done on octahedral nickel(II), square pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II) glycine complexes with different charges adjusted using water(s) and/or chlorine ion(s) as the remaining ligands. For NH/O hydrogen bond, interaction energies of neutral complexes are the weakest, from -5.2 to -7.2 kcal/mol for neutral, stronger for singly positive, from -8.3 to -12.1 kcal/mol, and the strongest for doubly positive complex, -16.9 kcal/mol. For O1/HO and O2/HO interactions, neutral complexes have weaker interaction energies (from -2.2 to -5.1 kcal/mol for O1/HO, and from -3.7 to -5.0 kcal/mol for O2/HO), than for singly negative complexes (from -6.9 to -8.2 kcal/mol for O1/HO, and from -8.0 to -9.0 kcal/mol for O2/HO). Additionally to the complex charge, metal oxidation number, coordination number, and metal atomic number also influence the hydrogen bond strength, however, the influence is smaller.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion",
volume = "251",
pages = "112442",
doi = "10.1016/j.jinorgbio.2023.112442"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2024). Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry
Elsevier., 251, 112442.
https://doi.org/10.1016/j.jinorgbio.2023.112442

Zrilić SS, Živković J, Zarić SD. Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion. in Journal of Inorganic Biochemistry. 2024;251:112442.
doi:10.1016/j.jinorgbio.2023.112442 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion" in Journal of Inorganic Biochemistry, 251 (2024):112442,
https://doi.org/10.1016/j.jinorgbio.2023.112442 . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6335
AB  - The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
T1  - Influence of phthalimide substitution on the interaction with carbon nanotube
SP  - 662
EP  - 665
DO  - 10.46793/ICCBI23.662Z
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-
31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group
interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an
increase in the molecular planar surface and an increased electrostatic term due to the additional
electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not
enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus,
the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the
original ph/CNT system. Electrostatic contributions are also significant, with the largest value
calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen
atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic
interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for
ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia",
title = "Influence of phthalimide substitution on the interaction with carbon nanotube",
pages = "662-665",
doi = "10.46793/ICCBI23.662Z"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia
Institute for Information Technologies, University of Kragujevac, Serbia., 662-665.
https://doi.org/10.46793/ICCBI23.662Z

Zrilić SS, Živković J, Zarić SD. Influence of phthalimide substitution on the interaction with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia. 2023;:662-665.
doi:10.46793/ICCBI23.662Z .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Influence of phthalimide substitution on the interaction with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia (2023):662-665,
https://doi.org/10.46793/ICCBI23.662Z . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6336
AB  - Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.
PB  - Institute for Information Technologies, University of Kragujevac, Serbia
C3  - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
T1  - Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube
SP  - 666
EP  - 669
DO  - 10.46793/ICCBI23.666Z
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthalimides
and does not follow trends observed for other systems.",
publisher = "Institute for Information Technologies, University of Kragujevac, Serbia",
journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023",
title = "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube",
pages = "666-669",
doi = "10.46793/ICCBI23.666Z"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023
Institute for Information Technologies, University of Kragujevac, Serbia., 666-669.
https://doi.org/10.46793/ICCBI23.666Z

Zrilić SS, Živković J, Zarić SD. Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:666-669.
doi:10.46793/ICCBI23.666Z .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):666-669,
https://doi.org/10.46793/ICCBI23.666Z . .

TY  - CONF
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/6334
AB  - Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists’ Club
C3  - 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
T1  - The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule
SP  - 108
EP  - 108
UR  - https://hdl.handle.net/21.15107/rcub_cherry_6334
ER  - 

@conference{
author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.",
year = "2023",
abstract = "Using quantum chemistry calculations and analysis of crystal structures from the
Cambridge Structural Database (CSD), three types of hydrogen bonds, NH/O, O1/HO
(hydrogen bond of a coordinated oxygen atom), and O2/HO (hydrogen bond of a noncoordinated oxygen atom) between different metal ion complexes of amino acids and a
free water molecule were studied. Octahedral cobalt(III) [1] and nickel(II), square
pyramidal copper(II), square planar copper(II), palladium(II), and platinum(II)
complexes were investigated at M06L-GD3/def2-TZVPP level, and interaction energies
were calculated using basis set superposition error (BSSE) corrected values. The NH/O
hydrogen bond of a doubly positive complex has an interaction energy of -16.9 kcal/mol.
For singly positive complexes, NH/O hydrogen bonds are weaker, from -8.3 to -12.1
kcal/mol strong, while for neutral complexes their values are the weakest, from -5.2 to -
7.2 kcal/mol. In neutral complexes with O1/HO, interaction energies are from -2.2 to -
5.1 kcal/mol, while interactions in singly negatively charged complexes are stronger,
from -6.9 to 8.2 kcal/mol. Neutral complexes also have weaker O2/HO hydrogen bonds,
from -3.7 to -5.0 kcal/mol, than the singly negatively charged systems, which have
interaction energy values from -8.0 to -9.0 kcal/mol. Therefore, the results of quantum
chemistry calculations showed that the strongest hydrogen bond is the NH/O, followed
by O1/HO, and lastly, O2/HO interaction. The results also show a strong influence of
the complex charge on the interaction energy. Other factors that influence the interaction
energy to a smaller extent are metal oxidation number, coordination number, and metal
atomic number. In the crystal structures from the CSD search, the d distributions for
copper(II) and cobalt(III) amino acid complexes are in good agreement with the quantum
chemistry results.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club",
journal = "9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science",
title = "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule",
pages = "108-108",
url = "https://hdl.handle.net/21.15107/rcub_cherry_6334"
}

Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science
Belgrade : Serbian Chemical Society., 108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334

Zrilić SS, Živković J, Zarić SD. The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule. in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science. 2023;:108-108.
https://hdl.handle.net/21.15107/rcub_cherry_6334 .

Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "The importance of the metal ion and complex geometry on the interaction between a coordinated amino acid and a free water  molecule" in 9th Conference of Young Chemists of Serbia, Book of Abstracts, 4th November 2023, University of Novi Sad - Faculty of Science (2023):108-108,
https://hdl.handle.net/21.15107/rcub_cherry_6334 .

TY  - JOUR
AU  - Zrilić, Sonja S.
AU  - Živković, Jelena M.
AU  - Zarić, Snežana D.
PY  - 2023
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5894
AB  - The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.
PB  - Elsevier
T2  - Journal of Inorganic Biochemistry
T1  - Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination
VL  - 242
SP  - 112151
DO  - 10.1016/j.jinorgbio.2023.112151
ER  - 

@article{
author = "Zrilić, Sonja S. and Živković, Jelena M. and Zarić, Snežana D.",
year = "2023",
abstract = "The hydrogen bonds of free and coordinated amino acids with water molecule were studied by analyzing data in the crystal structures from the Cambridge Structural Database (CSD) and by quantum chemical calculations. The CSD data indicate bifurcated NH/O hydrogen bonds and O1/HO hydrogen bonds of coordinated oxygen. The O/HO hydrogen bonds of free zwitterions and non-coordinated carbonyl oxygen (O2/HO) in metal complexes form primarily linear, non-bifurcated hydrogen bonds. Calculated M06L-GD3/def2-TZVPP interaction energies for free zwitterions (glycine, cysteine, phenylalanine and, serine) and water molecule are in the range from −5.1 to −9.6 kcal/mol for NH/O and from −6.9 to −7.6 kcal/mol for O/HO interactions. Coordinated amino acids in neutral octahedral cobalt(III) complexes have NH/O interaction energies ca. -7.4 kcal/mol, independent of the amino acid. The singly and doubly charged complexes have stronger NH/O interactions; the strongest has energy of −16.9 kcal/mol. In the case of O1/HO hydrogen bond, the interaction energy decreases upon coordination; interactions are quite weak for neutral complexes (−2.2 to −2.6 kcal/mol). For O2/HO hydrogen bonds, all amino acids except serine show slightly stronger interaction in singly negative complexes (−6.3 to −8.0 kcal/mol), while interactions are weaker for neutral complexes (−2.8 to −4.4 kcal/mol), comparing to zwitterions.",
publisher = "Elsevier",
journal = "Journal of Inorganic Biochemistry",
title = "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination",
volume = "242",
pages = "112151",
doi = "10.1016/j.jinorgbio.2023.112151"
}

Zrilić, S. S., Živković, J. M.,& Zarić, S. D.. (2023). Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry
Elsevier., 242, 112151.
https://doi.org/10.1016/j.jinorgbio.2023.112151

Zrilić SS, Živković JM, Zarić SD. Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination. in Journal of Inorganic Biochemistry. 2023;242:112151.
doi:10.1016/j.jinorgbio.2023.112151 .

Zrilić, Sonja S., Živković, Jelena M., Zarić, Snežana D., "Hydrogen bonds of a water molecule in the second coordination sphere of amino acid metal complexes: Influence of amino acid coordination" in Journal of Inorganic Biochemistry, 242 (2023):112151,
https://doi.org/10.1016/j.jinorgbio.2023.112151 . .