Insights into the structural function of the complex of HIV-1 protease with TMC-126: Molecular dynamics simulations and free-energy calculations

Journal of Molecular Modeling

Volumn 18, Issue 5, 2012, Pages 1841-1854

  Li, Dan ^a   Han, Ju Guang ^a   Chen, Hang ^a   Li, Liang ^a   Zhao, Run Ning ^a   Liu, Guang ^a   Duan, Yuhua ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

Computational alanine scanning; Free energy decomposition; HIV 1 protease; MM PBSA MMGBSA; TMC 126

Indexed keywords

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; TMC 126; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; COMPLEX FORMATION; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; DECOMPOSITION; DRUG PROTEIN BINDING; DRUG STRUCTURE; ENZYME INHIBITION; ENZYME STRUCTURE; LIGAND BINDING; MOLECULAR DYNAMICS; MUTAGENESIS; PRIORITY JOURNAL; REGRESSION ANALYSIS;

ALANINE; CATALYTIC DOMAIN; HIV PROTEASE; HIV PROTEASE INHIBITORS; HIV-1; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; SULFONAMIDES; THERMODYNAMICS; URETHANE;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 84861231540     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1205-2     Document Type: Article

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