Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

This release corresponds to a version of the re-eds pipeline which can reproduce the results of the publication:

J. Chem. Inf. Model. 2023, 63, 22, 7133–7147
DOI: https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c01469