Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: The performance of relative free energy calculations

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 543-550

  König, Gerhard ^a   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

Author keywords

Bennett's acceptance ratio; Binding free energy calculations; Buffer concentration; Protonation state; Thermodynamic integration

Indexed keywords

BINDING ENERGY; ERRORS; FORECASTING; FREE ENERGY; INTEGRATION; MEAN SQUARE ERROR; MOLECULES;

BENNETT ACCEPTANCE RATIO; BINDING AFFINITIES; BINDING FREE ENERGY; BINDING FREE ENERGY CALCULATION; BUFFER CONCENTRATIONS; FREE-ENERGY CALCULATIONS; HOST/GUEST SYSTEMS; PROTONATION STATE; ROOT MEAN SQUARE ERRORS; THERMODYNAMIC INTEGRATION;

MOLECULAR DYNAMICS;

BUFFER;

ANALYTIC METHOD; ANALYTICAL ERROR; BENNETT ACCEPTANCE RATIO METHOD; BINDING AFFINITY; CONCENTRATION (PARAMETERS); CONFERENCE PAPER; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULE; ORGANIC CHEMISTRY; PREDICTION; PRIORITY JOURNAL; PROTON TRANSPORT; RELATIVE FREE ENERGY CALCULATION; SAMPLING; SIMULATION; SOLVATION; STATISTICAL ANALYSIS; THERMODYNAMICS;

EID: 84863099334     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9525-y     Document Type: Conference Paper

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