ATM_benchmark

Summary

Here you can find the both studies we realized for Relative Binding Free Energy (RBFE) calculations with the Alchemical Transfer Method (ATM).

In the ATM_validation folder you can find the input files for our initial study where we evaluated ATM with the Benchmark dataset from Wang et al.

Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series

In the ATM_with_NNPs folder you can find the necessary data from our latest study. Where we combine the capabilities of ATM with the NNP/MM methodology. [Enhancing Protein-Ligand Binding Affinity Predictions using an NNP/MM approach]

For more information on ATM please visit their github page.