Quantum Mechanical/molecular Mechanical Studies of F(1)-Atpase and a Plant Photoreceptor
Dittrich, Markus
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https://hdl.handle.net/2142/80520
Description
Title
Quantum Mechanical/molecular Mechanical Studies of F(1)-Atpase and a Plant Photoreceptor
Author(s)
Dittrich, Markus
Issue Date
2005
Doctoral Committee Chair(s)
Schulten, Klaus
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Biophysics, General
Language
eng
Abstract
The plant blue-light receptors of the phot family mediate plant phototropism and contain two light, oxygen, and voltage (LOV) sensitive domains as photoactive elements. We have performed QM/MM simulations of the photocycle of a complete Phot-LOV1 domain from C. reinhardtii. We have investigated the electronic properties and structural changes that follow blue-light absorption. This permitted us to characterize the pathway for flavin-cysteinyl adduct formation, which was found to proceed via a neutral radical state generated by hydrogen atom transfer from the reactive cysteine residue, C57, to the chromophore flavin mononucleotide. Interestingly, we find that adduct formation does not cause any larger scale conformational changes in Phot-LOV1 which suggests that dynamical effects mediate signal transmission following the initial photoexcitation event.
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