Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00315682" target="_blank" >RIV/61388963:_____/08:00315682 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Interpretation of protein/ligand crystal structure using QM/MM calculations: Case of HIV-1 protease/metallacarborane complex
Original language description
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.
Czech name
Interpretace krystalové struktury komplexu protein-ligand pomocí výpočtů QM/MM: Studie komplexu HIV-1 proteasy a metalakarboranu
Czech 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.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
112
Issue of the periodical within the volume
47
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
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UT code for WoS article
000261056400050
EID of the result in the Scopus database
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