most citedTaming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the -cyclodextrin Host-Guest SAMPL9 Blinded Challenge

1 citations · 1 across the 2 of their papers we have counts for

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2 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★ 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…