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

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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.

Keywords: front cover; molecular dynamics; supervised molecular; cover inspecting; sars cov

Journal Title: ChemMedChem
Year Published: 2021

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