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Reduction-Induced Structural and Motional Changes of Plant-Type Ferredoxin Using Molecular Dynamics and Umbrella

Tomoki Nakayoshi1,2, Yusuke Ohnishi3,4, Hideaki Tanaka4

  • 1Faculty of Pharmacy, Meijo University, Nagoya, Japan.

Journal of Computational Chemistry
|July 23, 2025
PubMed
Summary

Plant-type ferredoxin (Fd) undergoes structural changes upon reduction, with the C-terminal region showing increased flexibility. This conformational shift, particularly a peptide bond flip, is energetically favorable and impacts Fd function.

Keywords:
[2Fe–2S] clustermolecular dynamics simulationplant‐type ferredoxinredox stateumbrella sampling

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