Browsing by Author "Skourtis, Spiros S."

Now showing items 21-40 of 54

    • Conference Object  

      Flavin charge transfer transitions assist DNA photolyase electron transfer 

      Skourtis, Spiros S.; Prytkova, T.; Beratan, David N. (2007)
      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 ...
    • Article  

      Floquet analysis for vibronically modulated electron tunneling 

      Carias, H.; Beratan, David N.; Skourtis, Spiros S. (2011)
      Electron tunneling provides the primary reaction channel for electron transfer (ET) in many molecular systems. The analysis of such systems therefore requires the consideration of electronic coherence and interference ...
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      Fluctuations in biological and bioinspired electron-transfer reactions 

      Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2010)
      Central to theories of electron transfer (ET) is the idea that nuclear motion generates a transition state that enables electron flow to proceed, but nuclear motion also induces fluctuations in the donor-acceptor (DA) ...
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      Fragment orbital based description of charge transfer in peptides including backbone orbitals 

      Heck, A.; Woiczikowski, P. B.; Kubař, T.; Welke, K.; Niehaus, T.; Giese, B.; Skourtis, Spiros S.; Elstner, M.; Steinbrecher, T. B. (2014)
      Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...
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      Guest editorial: Electron transfer 

      Skourtis, Spiros S.; Beratan, David N. (2006)
    • Article  

      High and low resolution theories of protein electron transfer 

      Skourtis, Spiros S.; Beratan, David N. (1997)
      Protein-mediated electronic interactions facilitate biological electron transfer (ET) reactions. Theory and experiment are being used extensively to establish atomic-scale descriptions of these reactions. The last 20 years ...
    • Article  

      Inelastic electron tunneling erases coupling-pathway interferences 

      Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2004)
      Theoretical analysis of nonadiabatic electron-transfer reactions in molecules usually assumes that electron amplitude propagates coherently from the reductant to the oxidant via covalent and noncovalent coupling pathways. ...
    • Article  

      Long-range charge transport in single G-quadruplex DNA molecules 

      Livshits, G. I.; Stern, A.; Rotem, D.; Borovok, N.; Eidelshtein, G.; Migliore, A.; Penzo, E.; Wind, S. J.; Di Felice, R.; Skourtis, Spiros S.; Cuevas, J. C.; Gurevich, L.; Kotlyar, A. B.; Porath, D. (2014)
      DNA and DNA-based polymers are of interest in molecular electronics because of their versatile and programmable structures. However, transport measurements have produced a range of seemingly contradictory results due to ...
    • Article  

      A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions 

      Skourtis, Spiros S.; Onuchic, J. N.; Beratan, David N. (1996)
      Current strategies for analyzing donor-acceptor interactions involve mapping the dominant coupling pathways or families of pathways, followed by a numerical estimate of the interaction mediated by the paths. This strategy ...
    • Article  

      Modulating unimolecular charge transfer by exciting bridge vibrations 

      Lin, Z.; Lawrence, C. M.; Xiao, D.; Kireev, V. V.; Skourtis, Spiros S.; Sessler, J. L.; Beratan, David N.; Rubtsov, I. V. (2009)
      (Figure Presented) Ultrafast UV-vibrational spectroscopy was used to investigate how vibrational excitation of the bridge changes photoinduced electron transfer between donor (dimethylaniline) and acceptor (anthracene) ...
    • Conference Object  

      A molecular double slit paradigm 

      Skourtis, Spiros S.; Beratan, David N. (2007)
      This contribution describes a simple model of a molecular interferometer. We consider an electron transfer molecule consisting of electron-donating and electron-acceptor parts that are connected by a bridge. The bridge ...
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      A new look at the primary charge separation in bacterial photosynthesis 

      Skourtis, Spiros S.; Da Silva, A. J. R.; Bialek, W.; Onuchic, J. N. (1992)
      A theory for the primary charge separation in photosynthetic bacteria is presented. We propose that this reaction may lie in a regime that is different from the traditional nonadiabatic (golden rule) regime. In the context ...
    • Article  

      Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins 

      Curry, W. B.; Grabe, M. D.; Kurnikov, I. V.; Skourtis, Spiros S.; Beratan, David N.; Regan, J. J.; Aquino, A. J. A.; Beroza, P.; Onuchic, J. N. (1995)
      The simplest views of long-range electron transfer utilize flat one-dimensional barrier tunneling models, neglecting structural details of the protein medium. The pathway model of protein electron transfer reintroduces ...
    • Article  

      Persistence of structure over fluctuations in biological electron-transfer reactions 

      Balabin, I. A.; Beratan, David N.; Skourtis, Spiros S. (2008)
      In the soft-wet environment of biomolecular electron transfer, it is possible that structural fluctuations could wash out medium-specific electronic effects on electron tunneling rates. We show that beyond a transition ...
    • Article  

      Photoselected electron transfer pathways in DNA photolyase 

      Prytkova, T. R.; Beratan, David N.; Skourtis, Spiros S. (2007)
      Cyclobutane dimer photolyases are proteins that bind to UV-damaged DNA containing cyclobutane pyrimidine dimer lesions. They repair these lesions by photo-induced electron transfer. The electron donor cofactor of a photolyase ...
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      Photosynthesis from the protein's perspective 

      Skourtis, Spiros S.; Beratan, David N. (2007)
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      Physical constraints on charge transport through bacterial nanowires 

      Polizzi, N. F.; Skourtis, Spiros S.; Beratan, David N. (2012)
      Extracellular appendages of the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1 were recently shown to sustain currents of 10 10 electrons per second over distances of 0.5 microns [El-Naggar et al., Proc. ...
    • Article  

      Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects 

      Skourtis, Spiros S.; Balabin, I. A.; Kawatsu, T.; Beratan, David N. (2005)
      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 ...
    • Article  

      Protein electron transfer: A numerical study of tunneling through fluctuating bridges 

      Xie, Q.; Archontis, Georgios Z.; Skourtis, Spiros S. (1999)
      A central challenge of protein electron-transfer theory is to understand how the protein dynamics influences the electron tunneling from donor to acceptor. It is shown that tunneling (as a function of time) through a ...
    • Article  

      Review: Probing protein electron transfer mechanisms from the molecular to the cellular length scales 

      Skourtis, Spiros S. (2013)
      The mechanisms of bridge-mediated electron transfer (ET) reactions vary from coherent deep tunneling to thermally activated hopping. This short review focuses on some developments in the study of protein ET mechanisms at ...