Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Journal of Computational Chemistry

Volumn 32, Issue 10, 2011, Pages 2254-2263

  Anisimov, Victor M ^a   Cavasotto, Claudio N ^a  

^a UNIVERSITY OF TEXAS   (United States)

Author keywords

binding free energy; end point methods; MM QM COSMO; PM3; quantum mechanics; semiempirical methods; SH2 domain

Indexed keywords

BINDING FREE ENERGY; END POINTS; MM/QM-COSMO; PM3; SEMI-EMPIRICAL METHODS; SH2 DOMAIN;

COMPUTATIONAL EFFICIENCY; DISEASES; ENTROPY; ENZYME ACTIVITY; FREE ENERGY; MECHANICS; MOLECULAR DYNAMICS; POINT CONTACTS; QUANTUM THEORY; SIGNAL TRANSDUCTION;

BINDING ENERGY;

LCK-INTERACTING PROTEIN, HUMAN; PHOSPHOPEPTIDE; PROTEIN BINDING; VESICULAR TRANSPORT ADAPTOR PROTEIN;

ANTAGONISTS AND INHIBITORS; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PHYSIOLOGY; QUANTUM THEORY; SRC HOMOLOGY DOMAIN; THERMODYNAMICS;

ADAPTOR PROTEINS, VESICULAR TRANSPORT; HUMANS; MOLECULAR DYNAMICS SIMULATION; PHOSPHOPEPTIDES; PROTEIN BINDING; QUANTUM THEORY; SRC HOMOLOGY DOMAINS; THERMODYNAMICS;

EID: 79958183335     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21808     Document Type: Article

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