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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F08%3A00315682%21RIV09-AV0-61388963
rdf:type
skos:Concept n17:Vysledek
dcterms: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. 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.
dcterms:title
Interpretace krystalové struktury komplexu protein-ligand pomocí výpočtů QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu 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
skos:prefLabel
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 Interpretace krystalové struktury komplexu protein-ligand pomocí výpočtů QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu
skos:notation
RIV/61388963:_____/08:00315682!RIV09-AV0-61388963
n3:aktivita
n13:Z n13:P
n3:aktivity
P(GD203/05/H001), P(LC06077), P(LC512), Z(AV0Z40550506), Z(AV0Z50520514)
n3:cisloPeriodika
47
n3:dodaniDat
n14:2009
n3:domaciTvurceVysledku
n4:5796644 n4:3849147 n4:5993768 n4:2932016 n4:7774729
n3:druhVysledku
n16:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n8:predkladatel
n3:idSjednocenehoVysledku
373023
n3:idVysledku
RIV/61388963:_____/08:00315682
n3:jazykVysledku
n18:eng
n3:klicovaSlova
X-ray; quantum mechanics; molecular mechanics; enzyme; carborane
n3:klicoveSlovo
n9:quantum%20mechanics n9:molecular%20mechanics n9:carborane n9:enzyme n9:X-ray
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[EB391D935D1D]
n3:nazevZdroje
Journal of Physical Chemistry B
n3:obor
n7:CF
n3:pocetDomacichTvurcuVysledku
5
n3:pocetTvurcuVysledku
5
n3:projekt
n11:LC06077 n11:LC512 n11:GD203%2F05%2FH001
n3:rokUplatneniVysledku
n14:2008
n3:svazekPeriodika
112
n3:tvurceVysledku
Brynda, Jiří Hobza, Pavel Fanfrlík, Jindřich Řezáč, Jan Lepšík, Martin
n3:wos
000261056400050
n3:zamer
n6:AV0Z40550506 n6:AV0Z50520514
s:issn
1520-6106
s:numberOfPages
9