Inspecting the Mechanism of Fragment Hits Binding on SARS-CoV-2 M pro by Using Supervised Molecular Dynamics (SuMD) Simulations

Computational approaches supporting the early characterization of fragment molecular recognition mechanism represent a valuable complement to more expansive and low-throughput experimental techniques. In this retrospective study, we have investigated the geometric accuracy with which high-throughput...

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Veröffentlicht in:	ChemMedChem 2021-07, Vol.16 (13), p.2075-2081
Hauptverfasser:	Bissaro, Maicol, Bolcato, Giovanni, Pavan, Matteo, Bassani, Davide, Sturlese, Mattia, Moro, Stefano
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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