Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases

Journal of Chemical Information and Modeling

Volumn 50, Issue 5, 2010, Pages 890-905

  Sadiq, S Kashif ^a   Wright, David W ^a   Kenway, Owain A ^a   Coveney, Peter V ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; DECISION SUPPORT SYSTEMS; ELECTROSTATICS; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; PATIENT TREATMENT; PROTEINS; VAN DER WAALS FORCES;

ACCURATE CALCULATIONS; CLINICAL DECISION SUPPORT SYSTEMS; CONFORMATIONAL SPACE; CORRELATION COEFFICIENT; ELECTROSTATIC REPULSION; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-LIGAND INTERACTIONS; VAN DER WAALS INTERACTIONS;

BINDING ENERGY;

ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; LOPINAVIR; PROTEINASE; PYRIMIDINONE DERIVATIVE;

ANTIVIRAL RESISTANCE; ARTICLE; CHEMISTRY; ENZYMOLOGY; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; HUMAN IMMUNODEFICIENCY VIRUS INFECTION; METABOLISM; MOLECULAR DYNAMICS; MULTIDRUG RESISTANCE; THERMODYNAMICS;

ANTI-HIV AGENTS; DRUG RESISTANCE, MULTIPLE; DRUG RESISTANCE, VIRAL; HIV INFECTIONS; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; HUMANS; MOLECULAR DYNAMICS SIMULATION; PYRIMIDINONES; THERMODYNAMICS;

EID: 77952786003     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100007w     Document Type: Article

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