Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site

S.E. Boyce; David L. Mobley; Gabriel J. Rocklin; Alan P. Graves; Ken A. Dill; Brian K. Shoichet

doi:10.1016/j.jmb.2009.09.049

Keywords

Ligand (biochemistry)ChemistryCatecholBinding energyBinding potentialBinding siteMoleculeComputational chemistryResolution (logic)PolarLigand efficiencyCrystallographyStereochemistryPhysicsAtomic physicsOrganic chemistry

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Publication Info

Year: 2009
Type: article
Volume: 394
Issue: 4
Pages: 747-763
Citations: 186
Access: Closed

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APA Style

                            
                                
                                    S.E. Boyce, 
                                
                                    David L. Mobley, 
                                
                                    Gabriel J. Rocklin
                                
                                et al.
                            
                            (2009). 
                            Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site. 
                            Journal of Molecular Biology
                            , 394
                            (4)
                            , 747-763.
                            https://doi.org/10.1016/j.jmb.2009.09.049
                        

Identifiers

DOI: 10.1016/j.jmb.2009.09.049