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Predicting antibiotic resistance in complex protein targets using alchemical free energy methods.

Journal of computational chemistry - 5 Oct 2022

Brankin Alice E, Fowler Philip W

Abstract excerpt

Drug resistant Mycobacterium tuberculosis, which mostly results from single nucleotide polymorphisms in antibiotic target genes, poses a major threat to tuberculosis treatment outcomes. Relative binding free energy (RBFE) calculations can rapidly predict the effects of mutations, but this approach has not been tested on large, complex proteins. We use RBFE calculations to predict the effects of M. tuberculosis...

Topics

DNA Gyrase
Drug Resistance, Microbial
Humans
Moxifloxacin
Mutation
Mycobacterium tuberculosis
Tuberculosis

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Identifiers

PMID: 36054249
DOI: 10.1002/jcc.26979
PMCID: PMC9545121

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 31 Aug 2026.

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