New preprint: Predicting antibiotic resistance in complex protein targets Philip Fowler, 4th January 20224th January 2022 In this preprint, which Alice has been working on for several years, we show how alchemical free energy methods can predict whether an amino acid mutation confers resistance to an antitubercular, but only in cases where the change in binding free energy is large. This is mainly because the confidence limits on the change in binding free energies are, somewhat inevitably given the sizes of the DNA gyrase and RNA polymerase, large. Hence this work complements earlier work on a much smaller protein, DHFR, that demonstrated the method can be successful, but of course the predicted errors are much smaller — to the point that one can accelerate the computation by using large numbers of very short simulations. Share this: Click to share on X (Opens in new window) X Click to share on Bluesky (Opens in new window) Bluesky Click to email a link to a friend (Opens in new window) Email Click to share on LinkedIn (Opens in new window) LinkedIn Click to share on Mastodon (Opens in new window) Mastodon Related antimicrobial resistance clinical microbiology computing group molecular dynamics publication research tuberculosis
antimicrobial resistance Cheltenham Science Festival 22nd June 20165th August 2018 A bit over a week ago I helped run the Modernising Medical Microbiology stall at… Share this: Click to share on X (Opens in new window) X Click to share on Bluesky (Opens in new window) Bluesky Click to email a link to a friend (Opens in new window) Email Click to share on LinkedIn (Opens in new window) LinkedIn Click to share on Mastodon (Opens in new window) Mastodon Read More
publication New Publication: Lipids can form anti-registered phases 23rd September 201629th September 2018 When we think of lipids phase separating in a cell membrane we usually think of… Share this: Click to share on X (Opens in new window) X Click to share on Bluesky (Opens in new window) Bluesky Click to email a link to a friend (Opens in new window) Email Click to share on LinkedIn (Opens in new window) LinkedIn Click to share on Mastodon (Opens in new window) Mastodon Read More
antimicrobial resistance New preprint: Deciphering bedaquiline and clofazimine resistance in tuberculosis 22nd March 202122nd March 2021 In this preprint we examine 14,151 clinical isolates drawn from the CRyPTIC dataset. Each isolate… Share this: Click to share on X (Opens in new window) X Click to share on Bluesky (Opens in new window) Bluesky Click to email a link to a friend (Opens in new window) Email Click to share on LinkedIn (Opens in new window) LinkedIn Click to share on Mastodon (Opens in new window) Mastodon Read More