README.md

FEgrow-data

Data accompanying the submission of the manuscript "An Open-Source Molecular Builder and Free Energy Preparation Workflow" by Bieniek MK, Cree B, Pirie R, Horton JT, Tatum NJ, Cole DJ.

Data is split into:

Case Study I (Protein-Ligand Benchmarks)

Raw data for the study of 10 protein-ligand benchmark complexes using FEgrow.

Case Study II (SARS-CoV-2 Main Protease)

Tutorial and input files required to reproduce SOMD relative binding free energies of 13 inhibitors of the Sars-Cov-2 main protease.