Structural and mechanistic investigations of photosystem II through computational methods

The advent of oxygenic photosynthesis through water oxidation by photosystem II (PSII) transformed the planet, ultimately allowing the evolution of aerobic respiration and an explosion of ecological diversity. The importance of this enzyme to life on Earth has ironically been paralleled by the elusiveness of a detailed understanding of its precise catalytic mechanism. Computational investigations have in recent years provided more and more insights into the structural and mechanistic details that underlie the workings of PSII. This review will present an overview of some of these studies, focusing on those that have aimed at elucidating the mechanism of water oxidation at the CaMn4 cluster in PSII, and those exploring the features of the structure and dynamics of this enzyme that enable it to catalyse this energetically demanding reaction. This article is part of a Special Issue entitled: Photosystem II.

Research highlights
► The recent studies of PSII using computational methods are reviewed.
► Two main areas of of focus: investigations of the water oxidation mechanism and channels in PSII.
► Brief overviews of three other areas: structural effects on electron and energy transfer, diffusion of PSII in the thylakoid membrane, and structural studies of extrinsic subunits and the QB binding site.