Pressure induced structural changes and dimer destabilization of HIV-1 protease studied by molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28110%2F14%3A43871922" target="_blank" >RIV/70883521:28110/14:43871922 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4cp03676j" target="_blank" >http://dx.doi.org/10.1039/c4cp03676j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4cp03676j" target="_blank" >10.1039/c4cp03676j</a>
Alternative languages
Result language
angličtina
Original language name
Pressure induced structural changes and dimer destabilization of HIV-1 protease studied by molecular dynamics simulations
Original language description
High-pressure methods have become attractive tools for investigation of the structural stability of proteins. Besides protein unfolding, dimerization can be studied this way, too. HIV-1 protease is a convenient target of experimental and theoretical high-pressure studies. In this study molecular-dynamics simulations are used to predict the response of HIV-1 protease to the pressure of 0.1 to 600 MPa. The protease conformation of both the monomer and the dimer is highly rigid changing insignificantly with growing pressure. Hydrophobicity of the protease decreases with increasing pressure. Water density inside the active-site cavity grows from 87% to 100% of the bulk water density within the pressure range. The dimer-dissociation volume change is negative for most of the pressure ranges with the minimum of -105 ml mol-1, except for a short interval of positive values at low pressures. The dimer is thus slightly stabilized up to 160 MPa, but strongly destabilized by higher pressures.
Czech name
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Czech description
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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
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
16
Issue of the periodical within the volume
47
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
25906-25915
UT code for WoS article
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EID of the result in the Scopus database
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