About: Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Metalakarboranový inhibitor GB-18 v komplexu s HIV-1 proteasou byl studován pomocí výpočetní metody QM/MM. Dvě strukturní vody byly identifikovány jako sodné protiionty. Energetické profily rotace GB-18 v HIV-1 protease ukázaly příznivé a nepříznivé polohy uhlíkových atomů v inhibitoru a daly základ pro další počítání interakčních energií. (cs) 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. 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)
Title	Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex Interpretace krystalové struktury komplexu protein-ligand pomocí výpočtů QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu (cs) Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex (en)
skos:prefLabel	Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex Interpretace krystalové struktury komplexu protein-ligand pomocí výpočtů QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu (cs) Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex (en)
skos:notation	RIV/61388963:_____/08:00315682!RIV09-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GD203/05/H001), P(LC06077), P(LC512), Z(AV0Z40550506), Z(AV0Z50520514)
http://linked.open...iv/cisloPeriodika	47
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Řezáč, Jan Brynda, Jiří Hobza, Pavel Fanfrlík, Jindřich Lepšík, Martin
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	373023
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/08:00315682
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	X-ray; quantum mechanics; molecular mechanics; enzyme; carborane (en)
http://linked.open.../riv/klicoveSlovo	quantum mechanics X-ray carborane enzyme molecular mechanics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[EB391D935D1D]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Experimental Study and Computer Modeling of the Structure and Function of the Complex Molecular Systems and Bio(macro)molecules Center of Chemical Genetics
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Brynda, Jiří Hobza, Pavel Lepšík, Martin Řezáč, Jan Fanfrlík, Jindřich
http://linked.open...ain/vavai/riv/wos	000261056400050
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Molekulárně genetické a buněčné základy klíčových biologických procesů: genová exprese, onkogeneze, replikace virů, imunita a vývoj organismů
issn	1520-6106
number of pages	9 (xsd:int)
is http://linked.open...avai/riv/vysledek of	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 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

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