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KIAM Preprint ¹ 77, Moscow, 2018
Authors: Fialko N. S., Lakhno V. D.
Charge transfer in 1D chain “Donor-Bridge-Acceptor” at T=300 K
Abstract:
Based on the semi-classical Holstein model we consider charge transfer along homogeneous chain of sites with the ends which imitate the donor and acceptor. To take into account the temperature, a Langevin thermostat is used. Recently it has been shown that the charge distribution in homogeneous chains in thermodynamic equilibrium depends not only on the temperature, but also on the length of the chain. Here, we have calculated dynamics of system from the initial state 'the charge is localized at the donor' over time intervals to the attainment of the thermodynamic equilibrium. The time intervals dependence on the length of the chain at fixed temperature is estimated. DNA fragments of the GA...AGGG and GT...TGGG types were modeled. The results of the calculations are compared with the data of biophysical experiments on the hole transfer in heterogeneous DNA sequences.
Keywords:
Holstein model, Langevin equation, time to the attainment of the thermodynamic equilibrium state, charge transfer in DNA
Publication language: russian,  pages: 17
Research direction:
Mathematical modelling in actual problems of science and technics
Russian source text:
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About authors:
  • Fialko Nadezhda Sergeevna,  orcid.org/0000-0001-9850-4036KIAM RAS
  • Lakhno Victor Dmitrievich,  orcid.org/0000-0001-9224-769XKIAM RAS