{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/80520"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/80520","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Quantum Mechanical/molecular Mechanical Studies of F(1)-Atpase and a Plant Photoreceptor","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Dittrich, Markus"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Schulten, Klaus"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-09-25T20:02:54Z","date_published":"2015-09-25T20:02:54Z","updated_at":"2026-07-22T22:26:14Z","subjects":["Biophysics, General"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(MiAaPQ)AAI3198972"],"render_values":[{"text":"(MiAaPQ)AAI3198972","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/80520","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Schulten, Klaus"]},{"key":"dc:creator","label":"Author","values":["Dittrich, Markus"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-09-25T20:02:54Z","10000-01-01","2005"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Biophysics, General"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/80520","(MiAaPQ)AAI3198972"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Made available in DSpace on 2015-09-25T20:02:54Z (GMT). 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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.","Made available in DSpace on 2015-09-25T20:02:54Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3198972.pdf: 3175222 bytes, checksum: 1d9422fd096d20f00607fe35e392ea44 (MD5) Previous issue date: 2005","Embargo set by: Seth Robbins for item 81802 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs","U of I Only","104 p.","Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2005."],"dc:identifier":["http://hdl.handle.net/2142/80520","(MiAaPQ)AAI3198972"],"dc:language":["eng"],"dc:subject":["Biophysics, General"],"dc:title":["Quantum Mechanical/molecular Mechanical Studies of F(1)-Atpase and a Plant Photoreceptor"],"dc:type":["text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:26:14Z"}