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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DOI: 10.1002/cmdc.202100444
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… read more here.
Keywords: front cover; molecular dynamics; supervised molecular; cover inspecting ... See more keywords
Coupling Supervised Molecular Dynamics (SuMD) with Entropy Estimations To Shine Light on the Stability of Multiple Binding Sites.
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DOI: 10.1021/acsmedchemlett.8b00490
Abstract: Exploring at the molecular level, all possible ligand-protein approaching pathways and, consequently, identifying the energetically favorable binding sites is considered crucial to depict a clear picture of the whole scenario of ligand-protein binding. In fact,… read more here.
Keywords: binding sites; multiple binding; ligand protein; molecular dynamics ... See more keywords
Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332
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DOI: 10.1080/14756366.2021.1954919
Abstract: Abstract The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the… read more here.
Keywords: protease; molecular dynamics; supervised molecular; cov main ... See more keywords
Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation
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DOI: 10.1371/journal.pone.0251910
Abstract: The COVID-19 disease has infected and killed countless people all over the world since its emergence at the end of 2019. No specific therapy for COVID-19 is not currently available, and urgent treatment solutions are… read more here.
Keywords: molecular dynamics; supervised molecular; papain like; simulation ... See more keywords