An estimation method of binding free energy in terms of ABEEMÏπ/MM and continuum electrostatics fused into LIE method

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 338-348

  Chen, Shu Ling ^a   Zhao, Dong Xia ^a   Yang, Zhong Zhi ^a  

^a LIAONING NORMAL UNIVERSITY   (China)

Author keywords

ABEEM MM; continuum electrostatics; HIV 1 protease; LIE binding free energy; structural analysis

Indexed keywords

BINDING FREE ENERGY; BOND DISTANCE; COMPARISON RESULT; CONTINUUM ELECTROSTATICS; CONTINUUM MODEL; CORRELATION COEFFICIENT; CYCLOOXYGENASE 2; DRUG TARGETS; ELECTRONEGATIVITY EQUALIZATION METHOD; ESTIMATION METHODS; FORCE FIELDS; FREE ENERGY OF BINDING; GENERALIZED BORN; HIV-1 PROTEASE; INHIBITOR COMPLEX; INTERACTION ENERGIES; PROTEASE COMPLEX; REPARAMETRIZATION; ROOT MEAN SQUARE DEVIATIONS; TRAINING MODEL; TRAINING SETS;

COMPLEXATION; CONTINUUM MECHANICS; DISSOCIATION; ELECTRONEGATIVITY; ELECTROSTATICS; ESTIMATION; FREE ENERGY; HYDROGEN; HYDROGEN BONDS; LIGANDS; STRUCTURAL ANALYSIS;

BINDING ENERGY;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; P16 PROTEASE, HUMAN IMMUNODEFICIENCY VIRUS 1; PROTEINASE INHIBITOR;

ACQUIRED IMMUNE DEFICIENCY SYNDROME; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYMOLOGY; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; HYDROGEN BOND; METABOLISM; PROTEIN BINDING; STATIC ELECTRICITY; THERMODYNAMICS;

ACQUIRED IMMUNODEFICIENCY SYNDROME; HIV PROTEASE; HIV-1; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEASE INHIBITORS; PROTEIN BINDING; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 78650167631     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21625     Document Type: Article

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