Prediction of SAMPL3 host-guest binding affinities: Evaluating the accuracy of generalized force-fields

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 517-525

  Muddana, Hari S ^a   Gilson, Michael K ^a  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

Author keywords

Binding affinity; Force field; Host guest; Mining minima; SAMPL3; Semi empirical; Supramolecular

Indexed keywords

BINDING ENERGY; COMPLEXATION; ENTROPY; FORECASTING; FREE ENERGY; QUANTUM THEORY;

BINDING AFFINITIES; FORCEFIELDS; GENERALIZED FORCE FIELD; HOST/GUEST COMPLEX; HOST:GUEST; MINING MINIMUM; SAMPL3; SEMI-EMPIRICAL; SUPRAMOLECULAR; SYSTEMATIC EVALUATION;

ERRORS;

ACCURACY; ANALYTICAL ERROR; ANALYTICAL PARAMETERS; BINDING AFFINITY; CHEMICAL INTERACTION; CLINICAL CHEMISTRY; CONFERENCE PAPER; DATA BASE; ENERGY; ENTROPY; FORCE; FORCE FIELD; GAS; HOST GUEST BINDING AFFINITY; MATHEMATICAL COMPUTING; MOLECULE; PREDICTION; PRIORITY JOURNAL; QUANTUM MECHANICS; VIBRATION;

EID: 84863112147     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9544-3     Document Type: Conference Paper

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