Molecular Dynamics Simulations of SARS-CoV-2 Main Protease

In the 2020 PRACE Fast Track Call for Proposals our group was awared with computational resources to help mitigate the impact of COVID-19.

You can see the results of this work at ACS Catalysis

Also, we are sharing simulation and videos from this project under Creative Commons Attribution 4.0 International Public License. By downloading the files you agree to the terms and conditions of the Creative Commons Attribution 4.0 International Public License

Download: Amber Files

11.5 ps DFT/MM molecular dynamics simulation of the Transition State (QM level: B3LYPD3/6-31+G*)

8-us Classical molecular dynamics simulation of the Holo Enzyme

Reaction mechanism of 3CLpro of SARS-CoV-2 with its Paxlovid inhibitor