Thermodynamic integration to predict host-guest binding affinities

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 569-576

  Lawrenz, Morgan ^a   Wereszczynski, Jeff ^a   Ortiz Sánchez, Juan Manuel ^a   Nichols, Sara E ^a,b   McCammon, J Andrew ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b San Diego   (United States)

Author keywords

Blind prediction; Docking; Host guest; Molecular dynamics; Thermodynamic integration

Indexed keywords

BINDING ENERGY; ERRORS; FORECASTING; INTEGRATION; MEAN SQUARE ERROR; MOLECULAR DYNAMICS;

BINDING AFFINITIES; BINDING FREE ENERGY; BLIND PREDICTIONS; DOCKING; ENERGY METHOD; EXPLICIT SOLVENT MOLECULAR DYNAMICS; HOST/GUEST SYSTEMS; HOST:GUEST; ROOT MEAN SQUARE ERRORS; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

LIGAND;

ACCURACY; ANALYTICAL ERROR; BINDING AFFINITY; CALCULATION; CONFERENCE PAPER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; PROTON TRANSPORT; THERMODYNAMICS;

EID: 84863098112     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9542-5     Document Type: Conference Paper

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