Moving beyond Watson-Crick models of coarse grained DNA dynamics

J Chem Phys. 2011 Nov 28;135(20):205102. doi: 10.1063/1.3662137.

Abstract

DNA produces a wide range of structures in addition to the canonical B-form of double-stranded DNA. Some of these structures are stabilized by Hoogsteen bonds. We developed an experimentally parameterized, coarse-grained model that incorporates such bonds. The model reproduces many of the microscopic features of double-stranded DNA and captures the experimental melting curves for a number of short DNA hairpins, even when the open state forms complicated secondary structures. We demonstrate the utility of the model by simulating the folding of a thrombin aptamer, which contains G-quartets, and strand invasion during triplex formation. Our results highlight the importance of including Hoogsteen bonding in coarse-grained models of DNA.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Aptamers, Nucleotide / chemistry
  • Base Sequence
  • Computer Simulation
  • DNA / chemistry*
  • Models, Molecular
  • Nucleic Acid Conformation
  • Nucleic Acid Denaturation

Substances

  • Aptamers, Nucleotide
  • thrombin aptamer
  • DNA