Insights into the functional role of protonation states in the HIV-1 protease-BEA369 complex: Molecular dynamics simulations and free energy calculations

Journal of Molecular Modeling

Volumn 15, Issue 10, 2009, Pages 1245-1252

  Chen, Jianzhong ^a   Yang, Maoyou ^a   Hu, Guodong ^a   Shi, Shuhua ^a   Yi, Changhong ^a   Zhang, Qinggang ^a  

^a SHANDONG NORMAL UNIVERSITY   (China)

Author keywords

Binding free energy; HIV 1 protease; MM PBSA method; Molecular dynamics; Protonation

Indexed keywords

ASPARTIC ACID; PROTEINASE; VIRUS ENZYME;

ARTICLE; BINDING KINETICS; CRYSTAL STRUCTURE; ENERGY CONSERVATION; ENERGY YIELD; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; MOLECULAR DYNAMICS; POISSON DISTRIBUTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTON TRANSPORT; SIMULATION;

ASPARTIC ACID; HIV PROTEASE; HIV PROTEASE INHIBITORS; HUMANS; HYDROGEN BONDING; INDANS; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTONS; SUGAR ACIDS; THERMODYNAMICS; WATER;

HUMAN IMMUNODEFICIENCY VIRUS 1;

EID: 68949194753     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0452-y     Document Type: Article

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