This folder contains all the structures and models generated from research conducted on the biological components of SARS-CoV-2, the agent responsible for COVID-19, and shared in the MolSSI COVID-19 repository.
Link to the MolSSI COVID-19 repository:
Published papers related to the models:
- How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.2c00286)