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:TwitterBlueskyEmailLinkedInMastodon Related antimicrobial resistance clinical microbiology computing group molecular dynamics publication research tuberculosis
computing Setting up a GROMACS cluster 28th April 2016 Recently I’ve moved to the John Radcliffe hospital and my old lab kindly let me… Share this:TwitterBlueskyEmailLinkedInMastodon Pages: 1 2 3 4 5 Read More
publication New Publication: Effect of SAO mutation on Band 3 12th January 201729th September 2018 There is a lovely story behind this paper just published earlier this week in Biochemistry…. Share this:TwitterBlueskyEmailLinkedInMastodon Read More
New preprint: automatically building a better bedaquiline catalogue 31st January 202531st January 2025 A catalogue recording whether individual mutations confer resistance or not to specified antibiotics is a… Share this:TwitterBlueskyEmailLinkedInMastodon Read More