"2011-01-01+01:00"^^ . "1"^^ . " semiempirick\u00FD kvantov\u011B mechanick\u00FD Hamiltoni\u00E1n PM6" . . "2015-12-31+01:00"^^ . "Po\u010D\u00EDta\u010Dov\u00E9 n\u00E1vrhy l\u00E9k\u016F zalo\u017Een\u00E9 na pokro\u010Dil\u00FDch semiempirick\u00FDch kvantov\u011B chemick\u00FDch metod\u00E1ch p\u0159esn\u011B popisuj\u00EDc\u00EDch nekovalentn\u00ED interakce" . "http://www.isvav.cz/projectDetail.do?rowId=GAP208/11/0295"^^ . . "0"^^ . . "0"^^ . "Po\u010D\u00EDta\u010Dov\u00E9 n\u00E1vrhy l\u00E9k\u016F, semiempirick\u00FD kvantov\u011B mechanick\u00FD Hamiltoni\u00E1n PM6, nekovalentn\u00ED interakce"@en . . . . "In silico drug design based on advanced semiempirical quantum mechanical methods accurately describing noncovalent interactions"@en . . . "GAP208/11/0295" . "2012-03-30+02:00"^^ . . "Vyvinut\u00ED rychl\u00E9 a p\u0159esn\u00E9 metody pro po\u010D\u00EDta\u010Dov\u00E9 n\u00E1vrhy nov\u00FDch l\u00E9k\u016F na z\u00E1klad\u011B semiempirick\u00E9 kvantov\u011B chemick\u00E9 metody PM6-DH2 spr\u00E1vn\u011B popisuj\u00EDc\u00ED r\u016Fzn\u00E9 typy nekovalentn\u00EDch interakc\u00ED. Krom\u011B interak\u010Dn\u00ED entalpie a entropie, je zahrnuta t\u00E9\u017E deforma\u010Dn\u00ED a solvata\u010Dn\u00ED voln\u00E1 energie ligandu i receptoru." . . . . . . "Virtual screening by molecular docking is a widely used strategy in rational drug design. The binding affinity is estimated by a scoring function which accurately describes protein-ligand binding. We introduce a reliable re-scoring scheme of docked complexes based on an advanced semiempirical quantum mechanical PM6-DH2 method (with corrections for dispersion and hydrogen bonds) yielding accurate results for various types of noncovalent interactions. The total score is constructed as the sum of the interaction enthalpy, interaction entropy, sum of deformation energy and the desolvation\u00A0 free energy of the ligand and protein. Main advantage of the procedure is the fact that knowledge of any empirical parameter either for individual component of the total score or for individual protein...ligand complex is not required. This re-scoring method will be first verified toward challenging systems like the HIV-1 protease or CDK2 kinase with a set of ligands for which experimental data are availbale. Finally, the technique will be used for rational drug discovery and de novo ligand design."@en . "6"^^ . . . . "Po\u010D\u00EDta\u010Dov\u00E9 n\u00E1vrhy l\u00E9k\u016F" . "6"^^ .