Kinetic Monte Carlo method applied to nucleic acid hairpin folding

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Dec;84(6 Pt 1):061912. doi: 10.1103/PhysRevE.84.061912. Epub 2011 Dec 19.

Abstract

Kinetic Monte Carlo on coarse-grained systems, such as nucleic acid secondary structure, is advantageous for being able to access behavior at long time scales, even minutes or hours. Transition rates between coarse-grained states depend upon intermediate barriers, which are not directly simulated. We propose an Arrhenius rate model and an intermediate energy model that incorporates the effects of the barrier between simulated states without enlarging the state space itself. Applying our Arrhenius rate model to DNA hairpin folding, we demonstrate improved agreement with experiment compared to the usual kinetic Monte Carlo model. Further improvement results from including rigidity of single-stranded stacking.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calibration
  • Inverted Repeat Sequences*
  • Kinetics
  • Models, Molecular
  • Monte Carlo Method*
  • Nucleic Acid Conformation*
  • Nucleic Acids / chemistry*
  • Nucleic Acids / genetics*
  • Thermodynamics

Substances

  • Nucleic Acids