Implicit ligand theory: Rigorous binding free energies and thermodynamic expectations from molecular docking

Journal of Chemical Physics

Volumn 137, Issue 10, 2012, Pages

  Minh, David D L ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING FREE ENERGY; CONFORMATIONAL SELECTION; FREE-ENERGY CALCULATIONS; HOST-GUEST SYSTEM; INDUCED FIT; ISOTHERMAL TITRATION CALORIMETRY; MACROMOLECULAR RECOGNITION; MOLECULAR DOCKING; NONCOVALENT; NONCOVALENT BINDING; VIRTUAL SCREENING;

FREE ENERGY; LIGANDS; MOLECULAR MODELING;

BINDING ENERGY;

LIGAND;

ARTICLE; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; THERMODYNAMICS;

LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS;

EID: 84866409921     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4751284     Document Type: Article

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