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Article

Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulations.

Journal of the American Chemical Society - 2 Jun 2010

Chakravorty Dhruva K, Hammes-Schiffer Sharon

Abstract excerpt

The two proton transfer reactions catalyzed by ketosteroid isomerase (KSI) involve a dienolate intermediate stabilized by hydrogen bonds with Tyr14 and Asp99. Molecular dynamics simulations based on an empirical valence bond model are used to examine the impact of mutating these residues on the h...

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Identifiers

PMID: 20450180
DOI: 10.1021/ja102714u
PMCID: PMC2896286

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 2 Sept 2026. Prepared record publication-20450180-2026-09-02.2. Manifest publication-graph-cohort-2026-09-02.2.

Source receipt: PubMed via Helena Literature Corpus, retrieved 2 Sept 2026.

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