Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II

Eduardo M. Sproviero, José A. Gascón, James P. McEvoy, Gary W Brudvig, Victor S. Batista

Research output: Contribution to journalArticle

76 Citations (Scopus)

Abstract

The annual production of 260 Gtonnes of oxygen, during the process of photosynthesis, sustains life on earth. Oxygen is produced in the thylakoid membranes of green-plant chloroplasts and the internal membranes of cyanobacteria by photocatalytic water oxidation at the oxygen-evolving complex (OEC) of photosystem II (PSII). Recent breakthroughs in X-ray crystallography and advances in quantum mechanics/molecular mechanics (QM/MM) hybrid methods have enabled the construction of chemically sensible models of the OEC of PSII. The resulting computational structural models suggest the complete ligation of the catalytic center by amino acid residues, water, hydroxide and chloride, as determined from the intrinsic electronic properties of the oxomanganese core and the perturbational influence of the surrounding protein environment. These structures are found to be consistent with available mechanistic data, and are also compatible with X-ray diffraction models and extended X-ray absorption fine structure measurements. It is therefore conjectured that these OEC models are particularly relevant for the elucidation of the catalytic mechanism of water oxidation.

Original languageEnglish
Pages (from-to)173-180
Number of pages8
JournalCurrent Opinion in Structural Biology
Volume17
Issue number2
DOIs
Publication statusPublished - Apr 2007

Fingerprint

Photosystem II Protein Complex
Structural Models
Mechanics
Oxygen
Water
Viridiplantae
Thylakoids
X Ray Crystallography
Photosynthesis
Cyanobacteria
Chloroplasts
X-Ray Diffraction
Ligation
Chlorides
X-Rays
Amino Acids
Membranes
Proteins

ASJC Scopus subject areas

  • Molecular Biology
  • Structural Biology

Cite this

Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. / Sproviero, Eduardo M.; Gascón, José A.; McEvoy, James P.; Brudvig, Gary W; Batista, Victor S.

In: Current Opinion in Structural Biology, Vol. 17, No. 2, 04.2007, p. 173-180.

Research output: Contribution to journalArticle

Sproviero, Eduardo M. ; Gascón, José A. ; McEvoy, James P. ; Brudvig, Gary W ; Batista, Victor S. / Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. In: Current Opinion in Structural Biology. 2007 ; Vol. 17, No. 2. pp. 173-180.
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