Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

Candide Champion, René Gall, Benjamin Ries, Salomé Rieder, Emília P. Barros, Sereina Riniker. Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. Journal of Chemical Information and Computer Sciences, 63(22):7133-7147, November 2023. [doi]

Abstract

Abstract is missing.