Role of Helicity in DNA Hairpin Folding Dynamics

Phys Rev Lett. 2018 Sep 28;121(13):138101. doi: 10.1103/PhysRevLett.121.138101.

Abstract

We study hairpin folding dynamics by means of extensive molecular dynamics simulations, with particular attention paid to the influence of helicity on the folding time. We find that the dynamical exponent α in the anomalous scaling n(t)∼t^{1/α} of the hairpin length n with time changes from 1.6 (≃1+ν, where ν is the Flory exponent) to 1.2 (≃2ν) in three dimensions, when duplex helicity is removed. The relation α=2ν in rotationless hairpin folding is further verified in two dimensions (ν=0.75) and for a ghost chain (ν=0.5). Our findings suggest that the folding dynamics in long helical chains is governed by the duplex dynamics, contrasting the earlier understanding based on the stem-flower picture of unpaired segments. We propose a scaling argument for α=1+ν in helical chains, assuming that duplex relaxation required for orientational positioning of the next pair of bases is the rate-limiting process.

MeSH terms

  • DNA / chemistry*
  • Models, Chemical*
  • Molecular Dynamics Simulation
  • Nucleic Acid Conformation*
  • Thermodynamics

Substances

  • DNA