The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations

Journal of Molecular Modeling

Volumn 19, Issue 2, 2013, Pages 905-917

  Li, Liang ^a   Chen, Hang ^a   Zhao, Run Ning ^a   Han, Ju Guang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

AutoDock; Binding mode; BMS 488043; Free energy decomposition; gp120; MM GBSA

Indexed keywords

1 BENZOYL 4 [(4,7 DIMETHOXY 1H PYRROLO[2,3 C]PYRIDIN 3 YL)OXOACETYL]PIPERAZINE; GLYCOPROTEIN GP 120;

ANTIVIRAL ACTIVITY; ARTICLE; DRUG BINDING; DRUG PROTEIN BINDING; HUMAN IMMUNODEFICIENCY VIRUS 1; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MUTATION; NONHUMAN; PRIORITY JOURNAL;

AMINO ACID SUBSTITUTION; AMINO ACIDS; BINDING SITES; HIV ENVELOPE PROTEIN GP120; HIV FUSION INHIBITORS; HIV-1; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; KINETICS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PIPERAZINES; PROTEIN BINDING; THERMODYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84877103976     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1619-5     Document Type: Article

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