Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations

Journal of Computer-Aided Molecular Design

Volumn 13, Issue 2, 1999, Pages 109-121

  McCarrick, Margaret A ^a,b   Kollman, Peter A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b BAYER AG   (Germany)

Author keywords

Free energy calculations; Molecular dynamics

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE; FORECASTING; FREE ENERGY; SOLVATION;

BINDING FREE ENERGY; COCRYSTAL STRUCTURE; ENERGY OF SOLVATION; FREE ENERGY PERTURBATION; FREE-ENERGY CALCULATIONS; HIV-PROTEASE; HIV-PROTEASE INHIBITORS; PARENT COMPOUNDS; RELATIVE BINDING; RELATIVE BINDING AFFINITY;

MOLECULAR DYNAMICS;

PROTEINASE INHIBITOR;

ARTICLE; BINDING AFFINITY; DRUG PROTEIN BINDING; HUMAN IMMUNODEFICIENCY VIRUS; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEINASE INHIBITION;

EID: 0032991111     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008044721715     Document Type: Article

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