Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F12%3A00058656" target="_blank" >RIV/00216224:14310/12:00058656 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Exploring the Nature of Carbohydrate-Aromatic Dispersion Interactions via Sophisticated Computational Chemistry Tools
Original language description
There are several ways how saccharides interact with proteins. The role of dispersion-driven CH-pi interactions in protein-carbohydrate interactions has been underestimated for a long time. This type of interaction occurs between carbohydrate apolar faces and aromatic amino-acid residues. We introduce first systematic study of CH-pi interactions between selected carbohydrates and aromatic amino-acid models: benzene and naphtalene. 3D interaction energy (Eint) scan was performed to elucidate interactionenergy maps for carbohydrate-benzene interaction. Resulting most stable complexes were reoptimized and their Eint were refined at highly-sophisticated level. To study possible degree of additivity, we used geometries of carbohydrate-benzene complexes tobuild-up monodentate (interaction with one CH-group) and bidentate (interaction with two CH-groups) carbohydrate-naphtalene complexes. Also these complexes underwent the optimization and energy refinement procedure as described.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CE - Biochemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GD301%2F09%2FH004" target="_blank" >GD301/09/H004: Molecular and structural biology of selected antitumor drugs. From mechanistic studies to chemotherapy of tumors</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů