May 17, 2008

Computational insights into the O2-evolving complex of photosystem II

Photosynthesis Research
Eduardo M SprovieroVictor S Batista

Abstract

Mechanistic investigations of the water-splitting reaction of the oxygen-evolving complex (OEC) of photosystem II (PSII) are fundamentally informed by structural studies. Many physical techniques have provided important insights into the OEC structure and function, including X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy as well as mass spectrometry (MS), electron paramagnetic resonance (EPR) spectroscopy, and Fourier transform infrared spectroscopy applied in conjunction with mutagenesis studies. However, experimental studies have yet to yield consensus as to the exact configuration of the catalytic metal cluster and its ligation scheme. Computational modeling studies, including density functional (DFT) theory combined with quantum mechanics/molecular mechanics (QM/MM) hybrid methods for explicitly including the influence of the surrounding protein, have proposed chemically satisfactory models of the fully ligated OEC within PSII that are maximally consistent with experimental results. The inorganic core of these models is similar to the crystallographic model upon which they were based, but comprises important modifications due to structural refinement, hydration, and proteinaceous l...Continue Reading

Mentioned in this Paper

In Silico
Dioxygen
Plain X-ray
Plasma Protein Binding Capacity
Oxidation
Mass Spectrometry
X-Ray Diffraction
Infrared Spectroscopy
Radiographic Imaging Procedure
Chemicals

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