Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force FieldLingle Wang, Robert Abel, Dmitry Lupyan et al.|Journal of the American Chemical Society|2015Cited by 1.4k
Predicting Binding Affinities for GPCR Ligands Using Free-Energy PerturbationEelke B. Lenselink, Thijs Beuming, Anna F. Forti et al.|ACS Omega|2016Cited by 147
Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterizationThijs Beuming, Woody Sherman, Ye Che et al.|Proteins Structure Function and Bioinformatics|2011Cited by 133