14 citations · 14 across the 2 of their papers we have counts for
3 papers
Application of the Alchemical Transfer and Potential of Mean Force Methods to the SAMPL8 Host-Guest Blinded Challenge
Solmaz Azimi, Joe Z. Wu, Sheenam Khuttan +3
We report the results of our participation in the SAMPL8 GDCC Blind Challenge for host-guest binding affinity predictions. Absolute binding affinity prediction is of central import…
Alchemical Transfer Approach to Absolute Binding Free Energy Estimation
Joe Z. Wu, Solmaz Azimi, Sheenam Khuttan +2
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate dis…
Combining Alchemical Transformation with Physical Pathway to Accurately Compute Absolute Binding Free Energy
Nanjie Deng, Lauren Wickstrom, Emilio Gallicchio
We present a new method that combines alchemical transformation with physical pathway to accurately and efficiently compute the absolute binding free energy of receptor-ligand comp…