Initial Mn2+ binding site in photoassembly of the water-oxidizing Mn4CaO5 cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations

Shin Nakamura, Takumi Noguchi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The initial Mn2+ binding site in photoassembly of the Mn4CaO5 cluster, the catalytic center of water oxidation in photosystem II, was studied using quantum mechanics/molecular mechanics calculations. Among the five metal sites (Mn1–Mn4 and Ca) of the Mn4CaO5 cluster, the Mn1 site involving D1-H332 was most stable for Mn2+ binding, while the Mn2 site showed a slightly higher energy comparable to the thermal fluctuation energy at room temperature. It is thus suggested that Mn2+ binding at the Mn1 site, likely in equilibrium with that at the Mn2 site, is the initial step of photoassembly of the Mn4CaO5 cluster.

Original languageEnglish
Pages (from-to)62-67
Number of pages6
JournalChemical Physics Letters
Volume721
DOIs
Publication statusPublished - Apr 16 2019
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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