. "Brynda, Ji\u0159\u00ED" . "Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex"@en . . . "5"^^ . . "Hobza, Pavel" . . "000261056400050" . "Interpretace krystalov\u00E9 struktury komplexu protein-ligand pomoc\u00ED v\u00FDpo\u010Dt\u016F QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu"@cs . "Metalakarboranov\u00FD inhibitor GB-18 v komplexu s HIV-1 proteasou byl studov\u00E1n pomoc\u00ED v\u00FDpo\u010Detn\u00ED metody QM/MM. Dv\u011B strukturn\u00ED vody byly identifikov\u00E1ny jako sodn\u00E9 protiionty. Energetick\u00E9 profily rotace GB-18 v HIV-1 protease uk\u00E1zaly p\u0159\u00EDzniv\u00E9 a nep\u0159\u00EDzniv\u00E9 polohy uhl\u00EDkov\u00FDch atom\u016F v inhibitoru a daly z\u00E1klad pro dal\u0161\u00ED po\u010D\u00EDt\u00E1n\u00ED interak\u010Dn\u00EDch energi\u00ED."@cs . . "1520-6106" . "47" . . "373023" . . "Metallacarborane inhibitor GB-18 in complex with its target, HIV-1 protease, was studied using quantum mechanics/molecular mechanics (QM/MM) approach. Two structural water molecules in the active site were found to be most probably Na+ counterions. The energy profiles for the rotation of the GB-18 molecules in complex with PR provide energetically favorable and unfavorable positions for carbon atoms within the carborane cages and lay ground for further calculations of interaction energies." . . . "Fanfrl\u00EDk, Jind\u0159ich" . . "Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex" . . . "Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex" . . "Metallacarborane inhibitor GB-18 in complex with its target, HIV-1 protease, was studied using quantum mechanics/molecular mechanics (QM/MM) approach. Two structural water molecules in the active site were found to be most probably Na+ counterions. The energy profiles for the rotation of the GB-18 molecules in complex with PR provide energetically favorable and unfavorable positions for carbon atoms within the carborane cages and lay ground for further calculations of interaction energies."@en . . "Interpretace krystalov\u00E9 struktury komplexu protein-ligand pomoc\u00ED v\u00FDpo\u010Dt\u016F QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu"@cs . . "9"^^ . . "\u0158ez\u00E1\u010D, Jan" . "Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex"@en . "X-ray; quantum mechanics; molecular mechanics; enzyme; carborane"@en . . . . "Journal of Physical Chemistry B" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . . . "[EB391D935D1D]" . . . "RIV/61388963:_____/08:00315682" . "5"^^ . "P(GD203/05/H001), P(LC06077), P(LC512), Z(AV0Z40550506), Z(AV0Z50520514)" . "RIV/61388963:_____/08:00315682!RIV09-AV0-61388963" . "112" . . "Lep\u0161\u00EDk, Martin" .