Quantum Mechanical/molecular Mechanical Studies of F(1)-Atpase and a Plant Photoreceptor

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Dittrich, Markus

Contributors dc:contributor

• Schulten, Klaus

• Biophysics, General

Language dc:language

eng

Identifier

(MiAaPQ)AAI3198972

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/80520