Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: Free energy calculation and molecular dynamic simulation

Journal of Molecular Modeling

Volumn 16, Issue 3, 2010, Pages 459-468

  Chen, Jianzhong ^a   Zhang, Shaolong ^a   Liu, Xinguo ^a   Zhang, Qinggang ^a  

^a SHANDONG NORMAL UNIVERSITY   (China)

Author keywords

Drug resistance; HIV 1 protease; Molecular dynamics; Molecular mechanics; Mutation

Indexed keywords

ASPARTIC ACID; DARUNAVIR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; TMC 144; UNCLASSIFIED DRUG; VALINE; AMINO ACID; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; PROTEINASE; SULFONAMIDE;

ARTICLE; BINDING AFFINITY; CALCULATION; CONTROLLED STUDY; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG RESISTANCE; DRUG STRUCTURE; ENERGY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MUTATION; PRIORITY JOURNAL; SIMULATION; SOLVATION; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; AMINO ACID SUBSTITUTION; ANTIVIRAL RESISTANCE; CHEMISTRY; DRUG EFFECT; GENETICS; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

AMINO ACID SUBSTITUTION; AMINO ACIDS; DRUG RESISTANCE, VIRAL; HIV PROTEASE; HIV PROTEASE INHIBITORS; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MUTATION; SULFONAMIDES; THERMODYNAMICS;

EID: 77951229364     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0553-7     Document Type: Article

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