Insights into the dynamics of HIV-1 protease: A kinetic network model constructed from atomistic simulations

Journal of the American Chemical Society

Volumn 133, Issue 24, 2011, Pages 9387-9394

  Deng, Nan Jie ^a   Zheng, Weihua ^a   Gallicchio, Emillio ^a   Levy, Ronald M ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; CLOSED FORM; CONFORMATIONAL CHANGE; CONFORMATIONAL DYNAMICS; CONFORMATIONAL TRANSITIONS; ELEVATED TEMPERATURE; FOLDED PROTEINS; FUNCTIONAL STATE; HIV-1 PROTEASE; KINETIC MECHANISM; KINETIC MODELS; LIGAND BINDING; LOW TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; NETWORK MODELS; REPLICA EXCHANGE; SUBSTRATE BINDING; TEMPERATURE DEPENDENCE; TIME-SCALES; TRANSITION MECHANISM; TRANSITION PATHS;

CRYSTAL STRUCTURE; KINETICS; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE;

ARTICLE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; ENZYME ACTIVITY; ENZYME KINETICS; EQUILIBRIUM CONSTANT; LIGAND BINDING; MOLECULAR DYNAMICS; TEMPERATURE;

HIV PROTEASE; HIV-1; KINETICS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; STOCHASTIC PROCESSES; THERMODYNAMICS;

EID: 79959209742     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2008032     Document Type: Article

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