"14740" . "Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods"@en . . . . . . "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."@en . . . "Kozmon, Stanislav" . "2"^^ . . "Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods" . "RIV/00216224:14740/11:00050284" . . . "Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods"@en . "Ko\u010Da, Jaroslav" . "RIV/00216224:14740/11:00050284!RIV12-GA0-14740___" . . . "Matu\u0161ka, Radek" . "4"^^ . . . "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." . "[9E233B404175]" . "P(ED1.1.00/02.0068), P(GD301/09/H004), P(LC06030), S, Z(MSM0021622413)" . "234080" . "Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods" . . . "Spiwok, Vojt\u011Bch" . "CH-pi interactions saccharides benzene dispersion interaction DFT-D CCSD(T)"@en . . . . .