dc.contributor.author | Skourtis, Spiros S. | en |
dc.contributor.author | Balabin, I. A. | en |
dc.contributor.author | Kawatsu, T. | en |
dc.contributor.author | Beratan, David N. | en |
dc.creator | Skourtis, Spiros S. | en |
dc.creator | Balabin, I. A. | en |
dc.creator | Kawatsu, T. | en |
dc.creator | Beratan, David N. | en |
dc.date.accessioned | 2019-12-02T15:33:21Z | |
dc.date.available | 2019-12-02T15:33:21Z | |
dc.date.issued | 2005 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/59071 | |
dc.description.abstract | We compute the autocorrelation function of the donor-acceptor tunneling matrix element 〈TDA(t)TDA(0)〉 for six Ru-azurin derivatives. Comparison of this decay time to the decay time of the time-dependent Franck-Condon factor {computed by Rossky and coworkers [Lockwood, D. M., Cheng, Y.-K. & Rossky, P. J. (2001) Chem. Phys. Lett. 345, 159-165]} reveals the extent to which non-Condon effects influence the electron-transfer rate. 〈TDA(t)TDA(0)〉 is studied as a function of donor-acceptor distance, tunneling pathway structure, tunneling energy, and temperature to explore the structural and dynamical origins of non-Condon effects. For azurin, the correlation function is remarkably insensitive to tunneling pathway structure. The decay time is only slightly shorter than it is for solvent-mediated electron transfer in small organic molecules and originates, largely, from fluctuations of valence angles rather than bond lengths. © 2005 by The National Academy of Sciences of the USA. | en |
dc.source | Proceedings of the National Academy of Sciences of the United States of America | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-14844351561&doi=10.1073%2fpnas.0409047102&partnerID=40&md5=bf106c151f82832252aae9686fc59db7 | |
dc.subject | article | en |
dc.subject | priority journal | en |
dc.subject | signal transduction | en |
dc.subject | protein | en |
dc.subject | correlation function | en |
dc.subject | structure analysis | en |
dc.subject | chemical bond | en |
dc.subject | energy transfer | en |
dc.subject | temperature | en |
dc.subject | electron transport | en |
dc.subject | molecular dynamics | en |
dc.subject | Models, Molecular | en |
dc.subject | azurin | en |
dc.subject | solvent | en |
dc.subject | Redox reactions | en |
dc.subject | Dephasing | en |
dc.subject | Correlation functions | en |
dc.subject | Coupling pathways | en |
dc.subject | Franck-Condon breakdown | en |
dc.title | Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1073/pnas.0409047102 | |
dc.description.volume | 102 | |
dc.description.issue | 10 | |
dc.description.startingpage | 3552 | |
dc.description.endingpage | 3557 | |
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 | Article | en |
dc.description.notes | <p>Cited By :122</p> | en |
dc.source.abbreviation | Proc.Natl.Acad.Sci.U.S.A. | en |
dc.contributor.orcid | Skourtis, Spiros S. [0000-0002-5834-248X] | |
dc.gnosis.orcid | 0000-0002-5834-248X | |