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Volumn 29, Issue 5, 2008, Pages 673-685
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Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors
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a
b,c
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Author keywords
Generalized born; Implicit solvent; Molecular dynamics; Poisson boltzmann
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Indexed keywords
GENERALIZED BORN;
IMPLICIT SOLVENT;
PROTEASE INHIBITORS;
WATER MOLECULES;
BINDING SITES;
COMPUTER SIMULATION;
FREE ENERGY;
MOLECULAR DYNAMICS;
PROTONATION;
ENZYME INHIBITION;
LIGAND;
PROTEINASE;
PROTEINASE INHIBITOR;
PROTON;
WATER;
ARTICLE;
BINDING SITE;
CHEMICAL STRUCTURE;
CHEMISTRY;
COMPUTER SIMULATION;
CONFORMATION;
PREDICTION AND FORECASTING;
QUANTUM THEORY;
REPRODUCIBILITY;
STRUCTURE ACTIVITY RELATION;
THERMODYNAMICS;
BINDING SITES;
COMPUTER SIMULATION;
HIV PROTEASE;
HIV PROTEASE INHIBITORS;
LIGANDS;
MODELS, MOLECULAR;
MOLECULAR CONFORMATION;
PREDICTIVE VALUE OF TESTS;
PROTONS;
QUANTUM THEORY;
REPRODUCIBILITY OF RESULTS;
STRUCTURE-ACTIVITY RELATIONSHIP;
THERMODYNAMICS;
WATER;
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EID: 40549107752
PISSN: 01928651
EISSN: 1096987X
Source Type: Journal
DOI: 10.1002/jcc.20821 Document Type: Article |
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Times cited : (70)
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References (79)
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