Molecular dynamics investigation on a series of HIV protease inhibitors: Assessing the performance of MM-PBSA and MM-GBSA approaches

Journal of Chemical Information and Modeling

Volumn 52, Issue 11, 2012, Pages 3088-3098

  Srivastava, Hemant Kumar ^a   Sastry, G Narahari ^a  

^a INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; LIGANDS; MOLECULAR MECHANICS;

BINDING FREE ENERGY; DIFFERENT TIME SCALE; GENERALIZED BORN SURFACE AREAS (GBSA); GOOD CORRELATIONS; HIV-PROTEASE INHIBITORS; INHIBITORY ACTIVITY; MOLECULAR DYNAMICS TRAJECTORIES; POISSON BOLTZMANN SURFACE AREAS (PBSA);

MOLECULAR DYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; LIGAND;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; HUMAN IMMUNODEFICIENCY VIRUS; KINETICS; MOLECULAR DYNAMICS; PROTEIN BINDING; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS; TIME;

BINDING SITES; HIV; HIV PROTEASE; HIV PROTEASE INHIBITORS; KINETICS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; TIME FACTORS;

EID: 84870038810     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300385h     Document Type: Article

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