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@proceedings{964202,
author = {Kozmon, Stanislav and Matuška, Radek and Spiwok, Vojtěch and Koča, Jaroslav},
booktitle = {Modeling Interactions In Biomolecules 2011, Kutna Hora.},
keywords = {CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T)},
language = {eng},
title = {Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods},
url = {http://physics.mff.cuni.cz/kchfo/MIB11/program.html},
year = {2011}
}
TY - CONF
ID - 964202
AU - Kozmon, Stanislav - Matuška, Radek - Spiwok, Vojtěch - Koča, Jaroslav
PY - 2011
TI - Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods
KW - CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T)
UR - http://physics.mff.cuni.cz/kchfo/MIB11/program.html
N2 - 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.
ER -
KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK and Jaroslav KOČA. Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods. In \textit{Modeling Interactions In Biomolecules 2011, Kutna Hora.}. 2011.
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