2 papers
physics.chem-ph2021
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…
q-bio.BM2018
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…