Methods-Calculating the change in Gibbs free energy (ddGbind) of inhibitor binding associated with genetic variations of SARS-CoV-2 Main Protease
Setayesh Yazdani, Matthieu Schapira · Zenodo (CERN European Organization for Nuclear Research) · 2020
This method document accompanies the post on openlabnotebook.org here. In this document, we explain how we calculated the change in Gibbs free energy (ddGbind) of inhibitor binding associated with genetic variations of SARS-CoV-2 Main Protease. Nicola De Maio provided a detailed method document for the work he did here prior to this step, which was investigating evolution at the catalytic site of the main SARS-CoV-2 protease using over 15,000 genomes.