Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types
Конференцијски прилог (Објављена верзија)
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Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems pr...ovides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.
Кључне речи:
stacking at large horizontal displacements / SAPT calculations / RAHB ringsИзвор:
2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 2023, 645-648Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Колекције
Институција/група
Inovacioni centar / Innovation CentreTY - CONF AU - Blagojević Filipović, Jelena P. AU - Ninković, Dragan B. AU - Zarić, Snežana D. PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6343 AB - Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings. C3 - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 T1 - Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types SP - 645 EP - 648 DO - 10.46793/ICCBI23.645BF UR - https://hdl.handle.net/21.15107/rcub_cherry_6343 ER -
@conference{ author = "Blagojević Filipović, Jelena P. and Ninković, Dragan B. and Zarić, Snežana D.", year = "2023", abstract = "Noncovalent interactions at large distances play important role in molecular recognition processes, early steps of protein folding or design of supramolecular structures. Plateaus or even shallow minima can occur at potential energy curves of stacking interactions between certain ring types. Stacking interactions at large horizontal displacements are also frequently found in crystal structures of various rings. In this work we discuss how the horizontal displacement affects stacking interactions on the basis of interaction energy calculations and energy decomposition analysis performed by Symmetry-Adapted Perturbation Theory (SAPT). We compared aromatic/aromatic to aromatic/aliphatic stacking as well as stacking interactions involving resonance-assisted hydrogen bridged (RAHB) rings, including RAHB/RAHB and RAHB/aromatic interactions. Among RAHB rings we observed different behavior of polar and nonpolar RAHB molecules. A comparison of aromatic/aromatic and aromatic/aliphatic systems provides an insight into fundamental differences in the nature between these two interaction types, while comparing stacking involving RAHB rings we can observe difference between polar and nonpolar RAHB rings.", journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023", title = "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types", pages = "645-648", doi = "10.46793/ICCBI23.645BF", url = "https://hdl.handle.net/21.15107/rcub_cherry_6343" }
Blagojević Filipović, J. P., Ninković, D. B.,& Zarić, S. D.. (2023). Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 645-648. https://doi.org/10.46793/ICCBI23.645BF https://hdl.handle.net/21.15107/rcub_cherry_6343
Blagojević Filipović JP, Ninković DB, Zarić SD. Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:645-648. doi:10.46793/ICCBI23.645BF https://hdl.handle.net/21.15107/rcub_cherry_6343 .
Blagojević Filipović, Jelena P., Ninković, Dragan B., Zarić, Snežana D., "Stacking Interactions at Large Horizontal Displacements—Comparison of Various Ring Types" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):645-648, https://doi.org/10.46793/ICCBI23.645BF ., https://hdl.handle.net/21.15107/rcub_cherry_6343 .