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Article

Modelling proteins' hidden conformations to predict antibiotic resistance.

Nature communications - 6 Oct 2016

Hart Kathryn M, Ho Chris M W, Dutta Supratik, Gross Michael L, Bowman Gregory R

Abstract excerpt

TEM β-lactamase confers bacteria with resistance to many antibiotics and rapidly evolves activity against new drugs. However, functional changes are not easily explained by differences in crystal structures. We employ Markov state models to identify hidden conformations and explore their role in determining TEM's specificity. We integrate these models with existing drug-design tools to create a new technique,...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 27708258
DOI: 10.1038/ncomms12965
PMCID: PMC5477488

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