Thread by @gmm

Our @ChemicalScience paper on the discovery of peptide inhibitors of SARS-CoV-2 Mpro is now out: pubs.rsc.org/en/content/art… #CompChem 1/n

Thank you to all of my brilliant collaborators—some of whom who are on Twitter: @MarcMoesser (one of the @opiglets) @henryhtchan @TikaRMalla @beccawalters95 @Tristan81946826 @AdrianMulholla1 @alessio_lodola @vicente_moliner @SchofieldOxford @fjduarteg
2/n

All relevant models, data, input files and code are freely available on GitHub: github.com/gmm/SARS-CoV-2… 3/n

@henryhtchan, @Tristan81946826, @beccawalters95 and others gave us a deep insight into the dynamics of substrate and peptide inhibitor binding to SARS-CoV-2 Mpro 4/n

Dr Debbie Shoemark built on our models of the 11 substrates of SARS-CoV-2 Mpro and used software devised by Dr Richard Sessions to design the peptibitor sequences — verified in vitro by @TikaRMalla and others in @SchofieldOxford group to inhibit competitively. 5/n

Thanks to @MarcMoesser, our detailed picture of the essential interactions of SARS-CoV-2 Mpro and its subsites, binding both peptides and small molecules, will help us all to design and refine targeted anti-#Covid_19 therapeutics. 6/n

Computation was central: comparative molecular modelling, molecular dynamics, interactive molecular dynamics in virtual reality, quantum mechanics, computational peptide design, protein-ligand docking, protein-peptide docking, and protein-ligand interaction analysis #CompChem 7/n

We couldn't have done it without early data from the @rcsbPDB, @DiamondLightSou's XChem project (thank you @FrankvonDelft & @rachaelskyner), and the @covid_moonshot 8/n

News about our collaboration is here: ox.ac.uk/news/features/… 9/n

We're also in the "2021 @ChemicalScience HOT Article Collection": pubs.rsc.org/en/journals/ar… 🔥 10/n