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New publication: Predicting antibiotic resistance in complex protein targets using alchemical free energy methods

In this paper, Alice Brankin calculates how different mutations in the DNA gyrase affect the binding of an antibiotic, moxifloxacin, and thereby potentially whether those mutations confer resistance or not. She calculates the relative binding free energy using thermodynamic integration, a method that is derived from classical statistical mechanics. To accompany these results, Philip Fowler, […]

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New preprint: Rapid decontamination of SARS-CoV-2 genetic reads

This preprint describes some software, ReadItAndKeep, that rapidly removes host (i.e. human) genetic information from a sample. This is necessary to ensure that a sample containing SARS-CoV-2 genetic reads cannot be linked to the individual who gave the sample whilst it is being processed by GPAS in the cloud. Martin Hunt and Zam Iqbal did […]