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@proceedings{950012,
author = {Kozmon, Stanislav and Matuška, Radek and Spiwok, Vojtěch and Koča, Jaroslav},
booktitle = {Conformational Analysis of Carbohydrates & Protein/Carbohydrate Interactions (CAC-PCI), Naples},
keywords = {CARBOHYDRATE; CH/pi INTERACTION; DFT-D},
language = {eng},
title = {STUDY OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS},
year = {2011}
}
TY - CONF
ID - 950012
AU - Kozmon, Stanislav - Matuška, Radek - Spiwok, Vojtěch - Koča, Jaroslav
PY - 2011
TI - STUDY OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS
KW - CARBOHYDRATE
KW - CH/pi INTERACTION
KW - DFT-D
N2 - Molecular recognition of carbohydrates by proteins plays a key role in many biological processes including immune response, pathogen entry into a cell, cell-cell adhesion and so forth1-5. Recent studies show that key role in protein - saccharide recognition may play dispersive interactions, such as CH/pi interactions of aromatic amino acids with non polar faces of carbohydrates. In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact via CH/pi dispersion interactions. The carbohydrates b-D-glucopyranose, b-D-mannopyranose and a-L-fucopyranose were studied in a complex with a benzene molecule, which served as a model of the CH/pi interaction in carbohydrate/protein complexes. The 3D relaxed scans were performed at the SCC-DFTB-D level with 3 757 grid points for both carbohydrate hydrophobic sides. The interaction energy of all grid points was recalculated at the DFT-D BP/def2-TZVPP level.
ER -
KOZMON, Stanislav, Radek MATUŠKA, Vojtěch SPIWOK a Jaroslav KOČA. STUDY OF THE CARBOHYDRATE CH/pi INTERACTIONS FAVOURABLE REGIONS IN THE CARBOHYDRATE SURROUNDINGS. In \textit{Conformational Analysis of Carbohydrates \&{} Protein/Carbohydrate Interactions (CAC-PCI), Naples}. 2011.
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