A TDDFT investigation of the Photosystem II reaction center: Insights into the precursors to charge separation
Maeve A. Kavanagh, Joshua K. G. Karlsson, Jonathan D. Colburn, Laura M. C. Barter, Ian R. Gould
Abstract
Significance Examining the excited states of the Photosystem II reaction center furthers our understanding of available charge separation pathways that lead to successful photosynthesis. Our results comprise the largest complete model of the Photosystem II reaction center to be described using time-dependent density functional theory reported in the literature to date. We reveal the molecular orbitals contributing to the excited states that are precursors to charge separation. We demonstrate that our model can successfully predict the action of specific mutations, a valuable tool for the agricultural industry. These models may also be beneficial in informing the design of artificial photosynthetic complexes as well as enhanced bioengineered photosystems.