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Article

Identification and understanding of allostery hotspots in proteins: Integration of deep mutational scanning and multi-faceted computational analyses.

Journal of molecular biology - 15 Oct 2025

Cui Qiang

Abstract excerpt

Motivated by recent deep mutational scanning (DMS) experiments, we have carried out a diverse set of computations to better understand the distribution and contributions of allostery hotspot residues in a transcription factor, TetR. These include extensive atomistic simulations and free energy computations for different functional states of TetR, machine learning analysis of the DMS data and a statistical...

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Identifiers

PMID: 39952349
DOI: 10.1016/j.jmb.2025.168998
PMCID: PMC12339756

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