. "P(GA203/05/0009), P(GD203/05/H001), P(IAA400550510), P(LC512), Z(AV0Z40550506)" . "Interakce mezi aminokyselinami hraj\u00ED z\u00E1sadn\u00ED roli ve stabilizaci a interakci protein\u016F. V t\u00E9to pr\u00E1ci na reprezentativn\u00EDm souboru 24 p\u00E1r\u016F (z celkov\u00E9ho po\u010Dtu 400) aminokyselin prezentujeme interak\u010Dn\u00ED enegii ve vakuu z\u00EDskanou n\u011Bkolika r\u016Fzn\u00FDmi v\u00FDpo\u010Detn\u00EDmi metodami: konkr\u00E9tn\u011B MP2, DFT-SAPT, DFT-D a OPLS-AA/L a Amber03 empirick\u00FDmi potenci\u00E1ly. V\u0161echny metody byly srovn\u00E1ny s referen\u010Dn\u00EDmi hodnotami z\u00EDskan\u00FDmi CCSD(T) extrapolovan\u00FDmi na nekone\u010Dnou b\u00E1zi. Nalezli jsme vysokou m\u00EDru korelace pro \u0161irokou \u0161k\u00E1lu interak\u010Dn\u00EDch energi\u00ED u v\u0161ech pou\u017Eit\u00FDch metod, p\u0159esto\u017Ee rozsah hodnot byl extr\u00E9mn\u011B \u0161irok\u00FD."@cs . "5"^^ . "Representative amino acid side chain interactions in proteins. A comparison of highly accurate correlated ab initio quantum chemical and empirical potential procedures"@en . "Hobza, Pavel" . "Representative amino acid side chain interactions in proteins. A comparison of highly accurate correlated ab initio quantum chemical and empirical potential procedures"@en . "Riley, K. E." . "4" . . "1549-9618" . "RIV/61388963:_____/09:00324799!RIV09-AV0-61388963" . "339016" . . "Laskowski, R." . "Interactions between amino acid side chains play a crucial role both within a folded protein and between the interacting protein molecules. Here we have selected a representative set of 24 of the 400 (20 20) possible interacting side chain pairs and computed the interaction energy in the gas phase using several different, commonly used, ab initio and force field methods, namely M\u00F8ller-Plesset perturbation theory (MP2), density functional theory combined with symmetry-adapted perturbation theory (DFT-SAPT), density functional theory empirically augmented with an empirical dispersion term (DFT-D), and empirical potentials using the OPLS-AA/L and Amber03 force fields. All the methods were compared against a reference method taken to be the CCSD(T) level of theory extrapolated to the complete basis set limit. We found a high degree of agreement between the different methods, even though the range of binding energies obtained was extremely large." . "Representative amino acid side chain interactions in proteins. A comparison of highly accurate correlated ab initio quantum chemical and empirical potential procedures" . . . . "RIV/61388963:_____/09:00324799" . "Journal of Chemical Theory and Computation" . . "Reprezentativn\u00ED interakce aminokyselin v proteinech: srovn\u00E1n\u00ED p\u0159esn\u00FDch ab-initio kvantov\u011B chemick\u00FDch v\u00FDpo\u010Dt\u016F s empirick\u00FDmi potenci\u00E1ly"@cs . . . "Representative amino acid side chain interactions in proteins. A comparison of highly accurate correlated ab initio quantum chemical and empirical potential procedures" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "5" . . . . . . "Vondr\u00E1\u0161ek, Ji\u0159\u00ED" . . . "[011F0AD2A3EC]" . . "3"^^ . "Interactions between amino acid side chains play a crucial role both within a folded protein and between the interacting protein molecules. Here we have selected a representative set of 24 of the 400 (20 20) possible interacting side chain pairs and computed the interaction energy in the gas phase using several different, commonly used, ab initio and force field methods, namely M\u00F8ller-Plesset perturbation theory (MP2), density functional theory combined with symmetry-adapted perturbation theory (DFT-SAPT), density functional theory empirically augmented with an empirical dispersion term (DFT-D), and empirical potentials using the OPLS-AA/L and Amber03 force fields. All the methods were compared against a reference method taken to be the CCSD(T) level of theory extrapolated to the complete basis set limit. We found a high degree of agreement between the different methods, even though the range of binding energies obtained was extremely large."@en . . . "000265268800037" . "Berka, Karel" . "Reprezentativn\u00ED interakce aminokyselin v proteinech: srovn\u00E1n\u00ED p\u0159esn\u00FDch ab-initio kvantov\u011B chemick\u00FDch v\u00FDpo\u010Dt\u016F s empirick\u00FDmi potenci\u00E1ly"@cs . "amino acid; ab initio methods; empirical potentials"@en . . . "11"^^ . .