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NPRP grant from Qatar National Research Fund (a member of the Qatar Foundation) [NPRP8-425-1-087]

Authors

Publications

Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations

Blagojević, Jelena P.; Veljković, Dušan Ž.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2017) 

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2380
AB  - Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations
VL  - 19
IS  - 1
SP  - 40
EP  - 46
DO  - 10.1039/c6ce02045c
ER  - 
@article{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations",
volume = "19",
number = "1",
pages = "40-46",
doi = "10.1039/c6ce02045c"
}
Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm
Royal Soc Chemistry, Cambridge., 19(1), 40-46.
https://doi.org/10.1039/c6ce02045c
Blagojević JP, Veljković DŽ, Zarić SD. Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm. 2017;19(1):40-46.
doi:10.1039/c6ce02045c .
Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations" in CrystEngComm, 19, no. 1 (2017):40-46,
https://doi.org/10.1039/c6ce02045c . .
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Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations

Blagojević, Jelena P.; Veljković, Dušan Ž.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2017) 

TY  - JOUR
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3246
AB  - Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations
VL  - 19
IS  - 1
SP  - 40
EP  - 46
DO  - 10.1039/c6ce02045c
ER  - 
@article{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
abstract = "Geometric analysis of data from Cambridge Structural Database (CSD) reveals that contacts between planar hydrogen-bridged rings and C-6-aromatic rings are mostly parallel stacked geometries. High-level quantum chemical calculations show that their interaction energies are comparable with interactions between two hydrogen-bridged rings. Namely, the interaction energy, at the CCSD(T)/CBS level, of the most stable geometry is -4.38 kcal mol(-1), which is comparable with that of interaction between two hydrogen-bridged rings (-4.89 kcal mol(-1)) and significantly stronger than that of stacking between two benzene rings (-2.73 kcal mol(-1)).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations",
volume = "19",
number = "1",
pages = "40-46",
doi = "10.1039/c6ce02045c"
}
Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm
Royal Soc Chemistry, Cambridge., 19(1), 40-46.
https://doi.org/10.1039/c6ce02045c
Blagojević JP, Veljković DŽ, Zarić SD. Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations. in CrystEngComm. 2017;19(1):40-46.
doi:10.1039/c6ce02045c .
Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Stacking interactions between hydrogen-bridged and aromatic rings: study of crystal structures and quantum chemical calculations" in CrystEngComm, 19, no. 1 (2017):40-46,
https://doi.org/10.1039/c6ce02045c . .
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11
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Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c

Blagojević, Jelena P.; Veljković, Dušan Ž.; Zarić, Snežana D.

(Royal Soc Chemistry, Cambridge, 2017) 

TY  - DATA
AU  - Blagojević, Jelena P.
AU  - Veljković, Dušan Ž.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3247
PB  - Royal Soc Chemistry, Cambridge
T2  - CrystEngComm
T1  - Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3247
ER  - 
@misc{
author = "Blagojević, Jelena P. and Veljković, Dušan Ž. and Zarić, Snežana D.",
year = "2017",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "CrystEngComm",
title = "Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3247"
}
Blagojević, J. P., Veljković, D. Ž.,& Zarić, S. D.. (2017). Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c. in CrystEngComm
Royal Soc Chemistry, Cambridge..
https://hdl.handle.net/21.15107/rcub_cherry_3247
Blagojević JP, Veljković DŽ, Zarić SD. Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c. in CrystEngComm. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3247 .
Blagojević, Jelena P., Veljković, Dušan Ž., Zarić, Snežana D., "Supplementary material for the article: Blagojević, J. P.; Veljković, D.; Zarić, S. D. Stacking Interactions between Hydrogen-Bridged and Aromatic Rings: Study of Crystal Structures and Quantum Chemical Calculations. CrystEngComm 2017, 19 (1), 40–46. https://doi.org/10.1039/c6ce02045c" in CrystEngComm (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3247 .

Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data

Stanković, Ivana M.; Božinovski, Dragana M.; Brothers, Edward N.; Belić, Milivoj R.; Hall, Michael B.; Zarić, Snežana D.

(Amer Chemical Soc, Washington, 2017) 

TY  - JOUR
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2566
AB  - Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data
VL  - 17
IS  - 12
SP  - 6353
EP  - 6362
DO  - 10.1021/acs.cgd.7b01035
ER  - 
@article{
author = "Stanković, Ivana M. and Božinovski, Dragana M. and Brothers, Edward N. and Belić, Milivoj R. and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
abstract = "Aromatic-aromatic interactions have long been considered important in the self assembly of amyloids. In spite of their importance, aromatic amino acids are not detected in every amyloid. In the present study, the occurrence and geometry of these interactions were analyzed for the amyloid structures found in the Protein Data Bank. The data confirm that aromatic amino acids are not crucial for amyloid fibril formation. In fact, aromatic-aliphatic interactions are more frequent than the aromatic-aromatic interactions. Aromatic-aliphatic interactions are present in higher numbers of structures and in certain amyloid sequences they are more frequent than aromatic-aromatic interactions. An analysis of aromatic/aromatic interactions shows different interaction geometries in intrasheet and intersheet contacts; the intrasheet aromatic-aromatic interactions are mostly parallel and displaced, while intersheet interactions are not parallel. Thus, among the aromatic-aromatic interactions there are important edge-to-face attractions in addition to parallel stacking ones.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data",
volume = "17",
number = "12",
pages = "6353-6362",
doi = "10.1021/acs.cgd.7b01035"
}
Stanković, I. M., Božinovski, D. M., Brothers, E. N., Belić, M. R., Hall, M. B.,& Zarić, S. D.. (2017). Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth and Design
Amer Chemical Soc, Washington., 17(12), 6353-6362.
https://doi.org/10.1021/acs.cgd.7b01035
Stanković IM, Božinovski DM, Brothers EN, Belić MR, Hall MB, Zarić SD. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. in Crystal Growth and Design. 2017;17(12):6353-6362.
doi:10.1021/acs.cgd.7b01035 .
Stanković, Ivana M., Božinovski, Dragana M., Brothers, Edward N., Belić, Milivoj R., Hall, Michael B., Zarić, Snežana D., "Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data" in Crystal Growth and Design, 17, no. 12 (2017):6353-6362,
https://doi.org/10.1021/acs.cgd.7b01035 . .
14
9
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Supplementary data for article: Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035

Stanković, Ivana M.; Božinovski, Dragana M.; Brothers, Edward N.; Belić, Milivoj R.; Hall, Michael B.; Zarić, Snežana D.

(Amer Chemical Soc, Washington, 2017) 

TY  - DATA
AU  - Stanković, Ivana M.
AU  - Božinovski, Dragana M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Hall, Michael B.
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3079
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth and Design
T1  - Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3079
ER  - 
@misc{
author = "Stanković, Ivana M. and Božinovski, Dragana M. and Brothers, Edward N. and Belić, Milivoj R. and Hall, Michael B. and Zarić, Snežana D.",
year = "2017",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth and Design",
title = "Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3079"
}
Stanković, I. M., Božinovski, D. M., Brothers, E. N., Belić, M. R., Hall, M. B.,& Zarić, S. D.. (2017). Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035. in Crystal Growth and Design
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3079
Stanković IM, Božinovski DM, Brothers EN, Belić MR, Hall MB, Zarić SD. Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035. in Crystal Growth and Design. 2017;.
https://hdl.handle.net/21.15107/rcub_cherry_3079 .
Stanković, Ivana M., Božinovski, Dragana M., Brothers, Edward N., Belić, Milivoj R., Hall, Michael B., Zarić, Snežana D., "Supplementary data for article:  Stanković, I. M.; Božinovski, D. M.; Brothers, E. N.; Belić, M. R.; Hall, M. B.; Zarić, S. D. Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design 2017, 17 (12), 6353–6362. https://doi.org/10.1021/acs.cgd.7b01035" in Crystal Growth and Design (2017),
https://hdl.handle.net/21.15107/rcub_cherry_3079 .