Harnessing High Performance Computing Tools in a COVID-19 Drug Repurposing Pipeline | Pandemic PACT Tracker

Key facts

Disease
COVID-19
Start & end year
N/A
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

7 Publications linked via Europe PMC

Last Updated:4 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^pro peptide inhibitors from modelling substrate and ligand binding.

Authors
Chan HTH, Moesser MA, Walters RK, Malla TR, Twidale RM, John T, Deeks HM, Johnston-Wood T, Mikhailov V, Sessions RB, Dawson W, Salah E, Lukacik P, Strain-Damerell C, Owen CD, Nakajima T, Świderek K, Lodola A, Moliner V, Glowacki DR, Spencer J, Walsh MA, Schofield CJ, Genovese L, Shoemark DK, Mulholland AJ, Duarte F, Morris GM.
Publish Year
2021
Journal
Chemical science
DOI
10.1039/d1sc03628a

View at Europe PMC

Mechanism of inhibition of SARS-CoV-2 M^pro by N3 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.