molecular dynamics simulation studies with SARS CoV-2 spike receptor binding domain (PDB ID: 6M0J) and SARS CoV-2 papain like protease (PDB ID: 6W9C), respectively. The playmolecule web platform (https://www.playmolecule.com/SimpleRun/) is publicly available at www.playmolecule.org and uses high-throughput molecular dynamics (HTMD), a python-based framework in order to perform simple molecular-simulation-based drug d