Jun 12, 2012

Exploring the energetics of water permeation in photosystem II by multiple steered molecular dynamics simulations

Biochimica Et Biophysica Acta
Sergey VassilievDoug Bruce


The Mn(4)Ca cluster of the oxygen-evolving complex (OEC) of photosynthesis catalyzes the light-driven splitting of water into molecular oxygen, protons, and electrons. The OEC is buried within photosystem II (PSII), a multisubunit integral membrane protein complex, and water must find its way to the Mn(4)Ca cluster by moving through protein. Molecular dynamics simulations were used to determine the energetic barriers for water permeation though PSII extrinsic proteins. Potentials of mean force (PMFs) for water were derived by using the technique of multiple steered molecular dynamics (MSMD). Calculation of free energy profiles for water permeation allowed us to characterize previously identified water channels, and discover new pathways for water movement toward the Mn(4)Ca cluster. Our results identify the main constriction sites in these pathways which may serve as selectivity filters that restrict both the access of solutes detrimental to the water oxidation reaction and loss of Ca(2+) and Cl(-) from the active site.

  • References20
  • Citations33

Mentioned in this Paper

Molecular Dynamics
Biochemical Pathway
Amino Acids, I.V. solution additive
Energy Metabolism
Plain X-ray
Macromolecular Alteration
Body Cavities
Protein Complex Location

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