Nonlinear breathing modes at a defect site in DNA

Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Dec;80(6 Pt 1):061906. doi: 10.1103/PhysRevE.80.061906. Epub 2009 Dec 10.

Abstract

Molecular-dynamics simulations of a normal DNA duplex show that breathing events typically occur on the microsecond time scale. This paper analyzes a 12 base pairs DNA duplex containing the "rogue" base difluorotoluene (F) in place of a thymine base (T), for which the breathing events occur on the nanosecond time scale. Starting from a nonlinear Klein-Gordon lattice model and adding noise and damping, we obtain a mesoscopic model of the DNA duplex close to that observed in experiments and all-atom molecular dynamics simulations. The mesoscopic model is calibrated to data from the all-atom molecular dynamics package AMBER for a variety of twist angles of the DNA duplex. Defects are considered in the interchain interactions as well as in the along-chain interactions. This paper also discusses the role of the fluctuation-dissipation relations in the derivation of reduced (mesoscopic) models, the differences between the potential of mean force and the potential energies used in Klein-Gordon lattices, and how breathing can be viewed as competition between the along-chain elastic energy and the interchain binding energy.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Base Pair Mismatch*
  • Computer Simulation
  • DNA / chemistry*
  • DNA / ultrastructure*
  • Models, Chemical*
  • Models, Molecular*
  • Nonlinear Dynamics

Substances

  • DNA