1 citations · 1 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2023
What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling
Sheenam Khuttan, Emilio Gallicchio
We introduce the self-Relative Binding Free Energy (self-RBFE) approach to evaluate the intrinsic statistical variance of dual-topology alchemical binding free energy estimators. T…
physics.chem-ph2023
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski +2
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However…
physics.chem-ph2023★ 1 cited
Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the -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…