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
New publication: WHO catalogue of Mycobacterium tuberculosis resistant mutations 28th March 202228th March 2022 The CRyPTIC project collecting over 20,000 clinical samples of TB and for each, sequencing its… 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: Membrane Compartmentalization Reduces the Mobility of Lipids. 23rd September 201629th September 2018 Lipids are not free to diffuse around the cell membrane. Rather they are constrained not… 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
meetings ESM Annual Congress 2025 25th June 20251st July 2025 Several of us attended the 45th Annual Congress of the European Society of Mycobacteriology in… 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