2 papers
physics.chem-ph2021
Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method
Solmaz Azimi, Sheenam Khuttan, Joe Z. Wu +2
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffo…
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…