Effect of Water Deuteration on Protein Electron Transfer

Setare Mostajabi Sarhangi, Dmitry V. Matyushov

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


Traditional theories of long-range protein electron transfer describe the reaction rate in terms of the tunneling distance and the reaction free energy. They do not recognize two physical effects: (i) local wetting of the active site by hydration water and (ii) protein identity affecting the rate through dynamics and flexibility. We find, by molecular dynamics simulations, a significant, ∼25 times, slowing down of the rate of protein electron transfer upon deuteration. H/D substitution changes the rate constant pre-exponential factor in the regime of electron transfer controlled by medium dynamics. Switching from light to heavy water increases the effective medium relaxation time. The effect is caused by both a global change in the flexibility of the protein backbone and locally stronger hydrogen bonds to charged residues.

Original languageEnglish (US)
Pages (from-to)723-729
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number3
StatePublished - Jan 26 2023

ASJC Scopus subject areas

  • General Materials Science
  • Physical and Theoretical Chemistry


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