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
Updated preprint: A validated cloud-based genomic platform for co-ordinated, expedient global analysis of SARS-CoV-2 genomic epidemiology 23rd January 202528th January 2025 In August 2022 seven laboratories across the world uploaded their SARS-CoV-2 genetics files for processing… Share this:TwitterBlueskyEmailLinkedInMastodon Read More
group Congratulations Dr Brankin! 21st January 202321st January 2023 Alice successfully defended her thesis “Predicting Fluoroquinolone Resistance in Mycobacterium tuberculosis” yesterday. Her examiners were Professor… Share this:TwitterBlueskyEmailLinkedInMastodon Read More
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:TwitterBlueskyEmailLinkedInMastodon Read More