Dataset of drug reproposing for SARS-CoV-2 main protease

This repository contains data and simulation models from the paper: "Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease" Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Dario Alfè and Peter V. Coveney Description of the attached files: Molecular models for repurposable drugs to the main protease of SARS-CoV-2, using their individual x-ray structures (set-1-models.tar), or using a common x-ray structure (set-2-models.tar). The tarball files contain the Amber-format topology and pdb files. The parameter file (drug-parameters.tar) contains Amber-format .frcmod files, along with .mol2.