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,… Click to show full 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.
               
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