Front Cover: Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 Mpro by Using Supervised Molecular Dynamics (SuMD) Simulations (ChemMedChem 13/2021)

ABSTRACT

The Front Cover summarizes the computational pipeline which characterises HT-SuMD, a computational protocol exploiting supervised molecular dynamics simulations to perform the posing of a small fragment library. In this study, HT-SuMD accuracy in anticipating the fragment-bound conformations has been validated using a dataset of 23 noncovalent complexes, recently identified through an X-ray crystallographic fragment screening against the SARS-CoV-2 main protease(Mpro). More information can be found in the Communication by Mattia Sturlese, Stefano Moro et al.