2011
Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods
KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK a Jaroslav KOČAZákladní údaje
Originální název
Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods
Název česky
Systematické studium CH-pi disperzních interakcí mezi cukry a aromáty pomocí DFT a vysoce korelovanými ab initio metodami
Autoři
KOZMON, Stanislav (703 Slovensko, domácí), Radek MATUŠKA (203 Česká republika), Vojtěch SPIWOK (203 Česká republika) a Jaroslav KOČA (203 Česká republika, garant, domácí)
Vydání
Modeling Interactions In Biomolecules 2011, Kutna Hora. 2011
Další údaje
Jazyk
angličtina
Typ výsledku
Konferenční abstrakt
Obor
10403 Physical chemistry
Stát vydavatele
Česká republika
Utajení
není předmětem státního či obchodního tajemství
Kód RIV
RIV/00216224:14740/11:00050284
Organizační jednotka
Středoevropský technologický institut
Klíčová slova česky
CH-pi inteakce sacharidy benzen disperzní interakce DFT-D CCSD(T)
Klíčová slova anglicky
CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T)
Štítky
Příznaky
Recenzováno
Změněno: 4. 4. 2012 11:43, Mgr. Nikola Kostlánová, Ph.D.
Anotace
V originále
The protein-carbohydrate interactions play essential role in various biologically important issues as pathogene identification, host-guest recognition, intercellular signalling, cell growth and differentiation etc. Non-negligible part of protein-cabohydrate interactions is mediated by CH-pi interactions, which were proved to have strong dispersion character. This study introduces first systematic study of the nature of the CH-pi dispersion interactions between benzene as model for aromatic amino-acids in proteins and three carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose. The 3D relaxed scan of interaction energy (E) surface between carbohydrate and benzene was performed at SCC-DFTB-D level, followed by DFT-D BP/def2-TZVPP E evaluation and reoptimization of most stable structures. These structures were used for evaluation of E at MP2/CBS and CCSD(T)/CBS level. Obtained results show that E between apolar faces of carbohydrates and benzene grows up to -5.40 kcal/mol, which corresponds to medium-strong hydrogen bond. Additionally, the aromatic moiety binds most strongly above and under CH-groups of the carbohydrate -the strongest interaction is localized and the aromatic ring is able to recognize specific hydrogens of the saccharide in specific distance. The geometries of most stable benzene-carbohydrate complexes were measured to discover, that most suitable distance between carbohydrate hydrogen and the benzene center is around 2.3 A and the C-H-benzene-center angle slightly varies around 180deg.
Návaznosti
| ED1.1.00/02.0068, projekt VaV |
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| GD301/09/H004, projekt VaV |
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| LC06030, projekt VaV |
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| MSM0021622413, záměr |
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| 2SGA2747, interní kód MU |
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| 205872, interní kód MU |
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