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Article

Toward Relative Redox Potential Predictions in Flavoproteins: Treatment of a Charge-Changing Mutation in Alchemical Free Energy Simulations.

Journal of chemical theory and computation - 25 Aug 2026

Elhajj Sarah, D'Ascenzi Jacopo, Olivucci Massimo, Gozem Samer

Abstract excerpt

Redox enzymes play an essential role in nature and in biotechnological applications such as (photo)biocatalysis and biosensing. Understanding how a protein's sequence and structure tune its redox potential is very valuable for engineering proteins with tailored (photo)redox properties. Since protein redox potential measurements are laborious, reliable redox potential computations present an attractive...

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Topics

Oxidation-Reduction
Thermodynamics
Mutation
Desulfovibrio vulgaris
Quantum Theory
Molecular Dynamics Simulation

Methodology Data sources Editorial policy Privacy Delete account & data About Contact Helena Bioinformatics

Quantum Mechanics

Flavodoxin

Static Electricity

Flavoproteins

Source

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Identifiers

PMID: 42674410
DOI: 10.1021/acs.jctc.6c01142
PMCID: PMC13523640

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 25 Oct 2026.

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