Three-dimensional potential energy surface of selected carbohydrates'' CH/pí dispersion interactions calculated by high-level quantum mechanical methods.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F11%3A43891973" target="_blank" >RIV/60461373:22330/11:43891973 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1002/chem.201002876" target="_blank" >http://dx.doi.org/10.1002/chem.201002876</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201002876" target="_blank" >10.1002/chem.201002876</a>

Result language

angličtina

Original language name

Three-dimensional potential energy surface of selected carbohydrates'' CH/pí dispersion interactions calculated by high-level quantum mechanical methods.

Original language description

In this study we present the first systematic computational three-dimensional scan of carbohydrate hydrophobic patches for the ability to interact through CH/pi dispersion interactions. The carbohydrates beta-D-glucopyranose, beta-D-mannopyranose and alpha-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. The results obtained clearly show highly delimited and separated areas around each CH group, with an interaction energy up to -5.40 kcal mol(-1) . The results also show that with increasing H...pi distance these delimited areas merge and form one larger region, which covers all hydrogen atoms on that specific carbohydrate side. Simultaneously, the interaction becomes weaker

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CE - Biochemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2011

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry A European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

17

Issue of the periodical within the volume

20

Country of publishing house

DE - GERMANY

Number of pages

11

Pages from-to

5680-5690

UT code for WoS article

000290216000024

EID of the result in the Scopus database

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