KOZMON, Stanislav, Radek MATUŠKA, Vojtech SPIWOK and Jaroslav KOČA. Three-Dimensional Potential Energy Surface of Selected Carbohydrates' CH/p Dispersion Interactions Calculated by High-Level Quantum Mechanical Methods. Chemistry - A European Journal. Weinheim: WILEY-VCH Verlag, 2011, vol. 17, No 20, p. 5680-5690. ISSN 0947-6539. Available from: https://dx.doi.org/10.1002/chem.201002876. |
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@article{949890, author = {Kozmon, Stanislav and Matuška, Radek and Spiwok, Vojtech and Koča, Jaroslav}, article_location = {Weinheim}, article_number = {20}, doi = {http://dx.doi.org/10.1002/chem.201002876}, keywords = {carbohydrates; CH/pi interactions; DFT calculations; dispersion interactions; molecular recognition}, language = {eng}, issn = {0947-6539}, journal = {Chemistry - A European Journal}, title = {Three-Dimensional Potential Energy Surface of Selected Carbohydrates' CH/p Dispersion Interactions Calculated by High-Level Quantum Mechanical Methods}, volume = {17}, year = {2011} }
TY - JOUR ID - 949890 AU - Kozmon, Stanislav - Matuška, Radek - Spiwok, Vojtech - Koča, Jaroslav PY - 2011 TI - Three-Dimensional Potential Energy Surface of Selected Carbohydrates' CH/p Dispersion Interactions Calculated by High-Level Quantum Mechanical Methods JF - Chemistry - A European Journal VL - 17 IS - 20 SP - 5680-5690 EP - 5680-5690 PB - WILEY-VCH Verlag SN - 09476539 KW - carbohydrates KW - CH/pi interactions KW - DFT calculations KW - dispersion interactions KW - molecular recognition N2 - 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 center dot center dot center dot pi distance these delimited areas merge and form one larger region, which covers all hydrogen atoms on that specific carbohydrate side. ER -
KOZMON, Stanislav, Radek MATUŠKA, Vojtech SPIWOK and Jaroslav KOČA. Three-Dimensional Potential Energy Surface of Selected Carbohydrates' CH/p Dispersion Interactions Calculated by High-Level Quantum Mechanical Methods. \textit{Chemistry - A European Journal}. Weinheim: WILEY-VCH Verlag, 2011, vol.~17, No~20, p.~5680-5690. ISSN~0947-6539. Available from: https://dx.doi.org/10.1002/chem.201002876.
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