Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the $\beta$-cyclodextrin Host-Guest SAMPL9 Blinded Challenge

Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu +4

We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a…