Prediction of potency of protease inhibitors using free energy simulations with polarizable quantum mechanics-based ligand charges and a hybrid water model

Journal of Chemical Information and Modeling

Volumn 49, Issue 12, 2009, Pages 2851-2862

  Das, Debananda ^a   Koh, Yasuhiro ^b   Tojo, Yasushi ^b   Ghosh, Arun K ^c   Mitsuya, Hiroaki ^a,b  

^a NATIONAL CANCER INSTITUTE   (United States)

^b KUMAMOTO UNIVERSITY   (Japan)

^c PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; CRYSTAL STRUCTURE; MOLECULES; POLARIZATION; PROTEINS; QUANTUM THEORY;

AMINO ACID SUBSTITUTION; BINDING AFFINITIES; BINDING FREE ENERGY; BINDING INTERACTION; EXPLICIT WATER MOLECULES; FREE ENERGY OF BINDING; FREE ENERGY SIMULATIONS; PROTEASE INHIBITOR;

FREE ENERGY;

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

AMINO ACID SUBSTITUTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; DRUG EFFECT; ENZYME ACTIVE SITE; ENZYMOLOGY; GENETICS; HUMAN IMMUNODEFICIENCY VIRUS 1; METABOLISM; MULTIDRUG RESISTANCE; MUTATION; PROTEIN MULTIMERIZATION; PROTEIN QUATERNARY STRUCTURE; QUANTUM THEORY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AMINO ACID SUBSTITUTION; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; DRUG RESISTANCE, MULTIPLE, VIRAL; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; LIGANDS; MODELS, MOLECULAR; MUTATION; PROTEIN MULTIMERIZATION; PROTEIN STRUCTURE, QUATERNARY; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 73349113980     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900320p     Document Type: Article

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