Assignment of the Qy Absorption Spectrum of Photosystem-I from Thermosynechococcus elongatus Based on the CAM-B3LYP Calculations at the PW91-Optimized Protein Structure
The Qy absorption spectrum of Photosystem-I from Thermosynecochoccus elongatus (formerly Synecochoccus elongatus) is calculated using the CAM-B3LYP density functional and INDO schemes based on a quantummechanically refined structure for the entire photosystem obtained using the PW91 density functional. These methods present a priori predictions of the absorption and linear dichroism spectra and include protein electrostatic effects, short range inductive effects, long-range and short-range...[Show more]
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|Source:||Journal of Physical Chemistry B|
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