Mixed algorithm for modeling of charge transfer in DNA on long time intervals

 pdf (565K)  / List of references

Charge transfer in DNA is simulated by a discrete Holstein model «quantum particle + classical site chain + interaction». Thermostat temperature is taken into account as stochastic force, which acts on classical sites (Langevin equation). Thus dynamics of charge migration along the chain is described by ODE system with stochastic right-hand side. To integrate the system numerically, algorithms of order 1 or 2 are usually applied. We developed «mixed» algorithm having 4th order of accuracy for fast «quantum» variables (note that in quantum subsystem the condition «sum of probabilities of charge being on site is time-constant» must be held), and 2nd order for slow classical variables, which are affecting by stochastic force. The algorithm allows us to calculate trajectories on longer time intervals as compared to standard algorithms. Model calculations of polaron disruption in homogeneous chain caused by temperature fluctuations are given as an example.

Keywords: DNA, Holstein model, Langevin equation, integration algorithm for ODE with stochastic right-hand side
Citation in English: Fialko N.S. Mixed algorithm for modeling of charge transfer in DNA on long time intervals // Computer Research and Modeling, 2010, vol. 2, no. 1, pp. 63-72
Citation in English: Fialko N.S. Mixed algorithm for modeling of charge transfer in DNA on long time intervals // Computer Research and Modeling, 2010, vol. 2, no. 1, pp. 63-72
DOI: 10.20537/2076-7633-2010-2-1-63-72
Views (last year): 2. Citations: 2 (RSCI).

Full-text version of the journal is also available on the web site of the scientific electronic library eLIBRARY.RU

The journal is included in the Russian Science Citation Index

The journal is included in the List of Russian peer-reviewed journals publishing the main research results of PhD and doctoral dissertations.

International Interdisciplinary Conference "Mathematics. Computing. Education"

The journal is included in the RSCI

Indexed in Scopus