dc.contributor.author | Skourtis, Spiros S. | en |
dc.contributor.author | Prytkova, T. | en |
dc.contributor.author | Beratan, David N. | en |
dc.creator | Skourtis, Spiros S. | en |
dc.creator | Prytkova, T. | en |
dc.creator | Beratan, David N. | en |
dc.date.accessioned | 2019-12-02T15:33:26Z | |
dc.date.available | 2019-12-02T15:33:26Z | |
dc.date.issued | 2007 | |
dc.identifier.isbn | 978-0-7354-0478-6 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/59090 | |
dc.description.abstract | This contribution describes molecular dynamics, semi-empirical and ab-initio studies of the primary photo-induced electron transfer reaction in DNA photolyase. DNA photolyases are FADH--containing proteins that repair UV-damaged DNA by photo-induced electron transfer. A DNA photolyase recognizes and binds to cyclobutatne pyrimidine dimer lesions of DNA. The protein repairs a bound lesion by transferring an electron to the lesion from FADH-, upon photo-excitation of FADH- with 350-450 nm light. We compute the lowest singlet excited states of FADH- in DNA photolyase using INDO/S configuration interaction, time-dependent density-functional, and time-dependent Hartree-Fock methods. The calculations identify the lowest singlet excited state of FADH- that is populated after photo-excitation and that acts as the electron donor. For this donor state we compute conformationally-averaged tunneling matrix elements to empty electron- acceptor states of a thymine dimer bound to photolyase. The conformational averaging involves different FADH- - thymine dimer confromations obtained from molecular dynamics simulations of the solvated protein with a thymine dimer docked in its active site. The tunneling matrix element computations use INDO/S-level Green's function, energy splitting, and Generalized Mulliken-Hush methods. These calculations indicate that photo-excitation of FADH-causes a π→ π* charge-transfer transition that shifts electron density to the side of the flavin isoalloxazine ring that is adjacent to the docked thymine dimer. This shift in electron density enhances the FADH- - to - dimer electronic coupling, thus inducing rapid electron transfer. © 2007 American Institute of Physics. | en |
dc.source | AIP Conference Proceedings | en |
dc.source | International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-71449125804&doi=10.1063%2f1.2836174&partnerID=40&md5=2b81f95ede9173578d2e667d4f11f5ec | |
dc.subject | DNA repair | en |
dc.subject | Photo-induced electron transfer | en |
dc.subject | Charge-transfer transitions | en |
dc.subject | DNA photolyase | en |
dc.subject | Flavins | en |
dc.title | Flavin charge transfer transitions assist DNA photolyase electron transfer | en |
dc.type | info:eu-repo/semantics/conferenceObject | |
dc.identifier.doi | 10.1063/1.2836174 | |
dc.description.volume | 963 | |
dc.description.startingpage | 674 | |
dc.description.endingpage | 677 | |
dc.author.faculty | Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Φυσικής / Department of Physics | |
dc.type.uhtype | Conference Object | en |
dc.description.notes | <p>Sponsors: Eur. Soc. Comput. Methods Sci. Eng. ESCMSE | en |
dc.description.notes | Ministry of National Education and Religious Affairs | en |
dc.description.notes | E4 Computer Engineering</p> | en |
dc.contributor.orcid | Skourtis, Spiros S. [0000-0002-5834-248X] | |
dc.gnosis.orcid | 0000-0002-5834-248X | |