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Harnessing High Performance Computing Tools in a COVID-19 Drug Repurposing Pipeline

  • Funded by British Society for Antimicrobial Chemotherapy (BSAC)
  • Total publications:7 publications

Grant number: BSAC-COVID-30

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Key facts

  • Disease

    COVID-19

  • Known Financial Commitments (USD)

    $30,920

  • Funder

    British Society for Antimicrobial Chemotherapy (BSAC)

  • Principal Investigator

    Adrian Mulholland

  • Research Location

    United Kingdom

  • Lead Research Institution

    University of Bristol

  • Research Priority Alignment

    N/A

  • Research Category

    Therapeutics research, development and implementation

  • Research Subcategory

    N/A

  • Special Interest Tags

    N/A

  • Study Type

    Unspecified

  • Clinical Trial Details

    N/A

  • Broad Policy Alignment

    Pending

  • Age Group

    Not Applicable

  • Vulnerable Population

    Not applicable

  • Occupations of Interest

    Not applicable

Abstract

Publicationslinked via Europe PMC

Last Updated:an hour ago

View all publications at Europe PMC

A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats.

Discovery of SARS-CoV-2 M<sup>pro</sup> peptide inhibitors from modelling substrate and ligand binding.

Mechanism of inhibition of SARS-CoV-2 M<sup>pro</sup> by <b>N3</b> peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity.

Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein*.

Biomolecular Simulations in the Time of COVID19, and After.

Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease.

Free fatty acid binding pocket in the locked structure of SARS-CoV-2 spike protein.