Absolute free energies of binding of peptide Analogs to the HIV-1 protease from molecular dynamics simulations

Journal of Computational Chemistry

Volumn 26, Issue 12, 2005, Pages 1294-1305

  Bartels, Christian ^a   Widmer, Armin ^a   Ehrhardt, Claus ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

Author keywords

Free energies; HIV 1 protease; Molecular dynamics; Peptide analogs

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CONFORMATIONS; FREE ENERGY; HYDROPHOBICITY; INTEGRATION; MOLECULAR DYNAMICS; POISSON DISTRIBUTION; PROBABILITY DENSITY FUNCTION; VIRUSES;

ENERGY FUNCTION; HISTOGRAMS; HIV-1 PROTEASE; PEPTIDE ANALOGS;

ENZYMES;

PEPTIDE; PROTEINASE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; HIV PROTEASE; MODELS, MOLECULAR; PEPTIDES; PROTEIN BINDING; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 23844519023     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20270     Document Type: Article

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