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Enriching stabilizing mutations through automated analysis of molecular dynamics simulations using BoostMut.

Protein science : a publication of the Protein Society - 1 Nov 2025

Korbeld Kerlen T, Fürst Maximilian J L J

Abstract excerpt

Thermostability is a critical goal in protein engineering for applications of biocatalysts and biomedicines. Despite striking advances in biomolecular predictive modeling, reliably identifying stabilizing mutations remains challenging. Previously, molecular dynamics (MD) simulations and visual inspection have been used as a secondary filter to improve the success rate of mutations pre-selected by thermostability...

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PMID: 41074875
DOI: 10.1002/pro.70334
PMCID: PMC12514941

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