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rdf:type
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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)
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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)
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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)
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skos:notation
| - RIV/61388963:_____/08:00315682!RIV09-AV0-61388963
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(GD203/05/H001), P(LC06077), P(LC512), Z(AV0Z40550506), Z(AV0Z50520514)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/08:00315682
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - X-ray; quantum mechanics; molecular mechanics; enzyme; carborane (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry B
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Brynda, Jiří
- Hobza, Pavel
- Lepšík, Martin
- Řezáč, Jan
- Fanfrlík, Jindřich
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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is http://linked.open...avai/riv/vysledek
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