Binding free energy contributions of interfacial waters in HIV-1 protease/inhibitor complexes

Journal of the American Chemical Society

Volumn 128, Issue 36, 2006, Pages 11830-11839

  Lu, Yipin ^a,b   Yang, Chao Yie ^b   Wang, Shaomeng ^a,b  

^a UNIVERSITY OF MICHIGAN   (United States)

^b UNIVERSITY OF MICHIGAN MEDICAL SCHOOL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ENZYMES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; WATER;

DRUG DESIGN; INTERFACIAL WATER; PROTEIN-LIGAND BINDING;

FREE ENERGY;

ASPARTIC ACID; KYNOSTATIN 272; LIGAND; PROTEIN; PROTEINASE; PROTEINASE INHIBITOR; RITONAVIR; WATER;

ARTICLE; CATALYSIS; CRYSTAL STRUCTURE; DRUG DESIGN; DRUG PROTEIN BINDING; ENERGY TRANSFER; HUMAN IMMUNODEFICIENCY VIRUS 1; LIGAND BINDING; MOLECULAR DYNAMICS; NONHUMAN; PROTON TRANSPORT; QUANTITATIVE ANALYSIS; SIMULATION;

BINDING SITES; COMPUTER SIMULATION; CRYSTALLIZATION; HIV PROTEASE; HIV PROTEASE INHIBITORS; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; OLIGOPEPTIDES; PROTEIN BINDING; PROTEIN CONFORMATION; RITONAVIR; THERMODYNAMICS; WATER;

EID: 33748513468     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja058042g     Document Type: Article

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