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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:8 days 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.

Biomolecular Simulations in the Time of COVID19, and After.

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

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.