Resolving coupled pH titrations using alchemical free energy calculations. - Carter J. Wilson; Bert L. de Groot; Vytautas Gapsys (J. Comput. Chem., 2024)

Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy. - Sudarshan Behera; David F. Hahn; Carter J. Wilson; Simone Marsili; Gary Tresadern; Vytautas Gapsys; Bert L. de Groot (J. Chem. Inf. Model., 2025)