Challenges and Development of a Multi-Scale Computational Model for Photosystem I Decoupled Energy Conversion

Abstract : The light-harvesting and charge-transfer abilities of Photosystem I (PSI) have generated interest in the development of this system for alternative energy production and energy conversion. We describe multi-scale computational approaches that were used to study electron transfer at the PSI-biological and inorganic interfaces and to model this large protein complex. Our work in the development of an all molecular dynamics model of the PSI monomer is shown and compared to the published experimental and ONIOM optimized models with differences noted in protein and ligand structure, electron branch characterization, and ionization and orbital potentials in the P700 chlorophylls. Differences between the docking of cytochrome c6 and plastocyanin to PSI using established docking algorithms and molecular dynamics are described. Finally, dipole calculations, luminal surface hydropathicity and polarity characterization were used to predict improvements in surface-assembled monolayer design.