Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations

Chemometrics and Intelligent Laboratory Systems

Volumn 154, Issue , 2016, Pages 185-193

  Pan, Dabo ^a   Niu, Yuzhen ^a   Xue, Weiwei ^a   Bai, Qifeng ^a   Liu, Huanxiang ^b   Yao, Xiaojun ^a,c  

^a LANZHOU UNIVERSITY   (China)

^b LANZHOU UNIVERSITY   (China)

^c MACAU UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Macao)

Author keywords

Binding free energy calculations; BMS 791325; Drug resistance mechanism; Hepatitis C Virus NS5B RNA dependent RNA polymerase; Molecular dynamics simulation

Indexed keywords

ALANINE; ARGININE; BECLABUVIR; ISOLEUCINE; LEUCINE; MUTANT PROTEIN; NONSTRUCTURAL PROTEIN 5B; PROLINE; RNA DIRECTED RNA POLYMERASE; VALINE;

ANTIVIRAL RESISTANCE; ARTICLE; BINDING AFFINITY; DRUG BINDING SITE; DRUG PROTEIN BINDING; DRUG RESISTANCE; DRUG STRUCTURE; HEPATITIS C VIRUS; HYDROPHILICITY; HYDROPHOBICITY; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

EID: 84963604671     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2016.03.015     Document Type: Article

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