Use of molecular dynamics and free energy perturbation calculations in anti-human immunodeficiency virus drug design.
Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco 94143.
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MA
McCarrick
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P
Kollman
D000595:Amino Acid Sequence; D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D015195:Drug Design; D005544:Forecasting; D006678:HIV / Q000187:drug effects* / Q000378:metabolism; D016333:HIV Protease / Q000737:chemistry / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology; D007700:Kinetics; D046911:Macromolecular Substances; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011487:Protein Conformation; D013379:Substrate Specificity; D013816:Thermodynamics
D000998:Antiviral Agents; D017320:HIV Protease Inhibitors; D046911:Macromolecular Substances; D016333:HIV Protease