Ioan Kosztin and Klaus Schulten.
Molecular dynamics methods for bioelectronic systems in
photosynthesis.
In Thijs Aartsma and Joerg Matysik, editors, Biophysical
Techniques in Photosynthesis II, volume 26 of Advances in
Photosynthesis and Respiration, pp. 445-464. Springer, Dordrecht, 2008.
KOSZ2008
Photosynthetic systems contain a variety of large photoactive pigment-protein complexes that carry out important functions necessary for maintaining the life cycle of photosynthetic organisms. Being involved in electron and electronic excitation transfer processes photoactive pigment-protein complexes have been the subject of numerous experimental and theoretical studies. The properties of photoactive pigment-protein complexes are determined by the
chemical nature of the pigment, the electronic interactions between the pigment molecules, and the interactions between pigment molecules and their environment (e.g., protein, lipid and solvent molecules). In photosynthetic organisms photoactive pigment-protein complexes function at physiological temperature and, therefore, their electronic and optical properties are strongly affected by thermal fluctuations which represent the main source of dynamic disorder in these systems. In this review a general approach for predicting and characterizing charge transfer, spectral and optical properties, e.g., linear absorption and circular dichroism spectra, of photoactive pigment-protein complexes is presented. The approach that combines molecular dynamics simulations, quantum chemistry calculations and quantum many-body theory is based solely on atomic-level crystal structure information. The authors make every effort to present the material in a manner that is accessible to the general biophysics readership, including both theorists and experimentalists.
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