In silico single-molecule manipulation of DNA with rigid body dynamics

PLoS Comput Biol. 2014 Feb 20;10(2):e1003456. doi: 10.1371/journal.pcbi.1003456. eCollection 2014 Feb.

Abstract

We develop a new powerful method to reproduce in silico single-molecule manipulation experiments. We demonstrate that flexible polymers such as DNA can be simulated using rigid body dynamics thanks to an original implementation of Langevin dynamics in an open source library called Open Dynamics Engine. We moreover implement a global thermostat which accelerates the simulation sampling by two orders of magnitude. We reproduce force-extension as well as rotation-extension curves of reference experimental studies. Finally, we extend the model to simulations where the control parameter is no longer the torsional strain but instead the torque, and predict the expected behavior for this case which is particularly challenging theoretically and experimentally.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computational Biology
  • Computer Simulation
  • DNA / chemistry*
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Nucleic Acid Conformation
  • Static Electricity

Substances

  • DNA

Grants and funding

This work was funded by the Institut National du Cancer, PLBIO program, grant INCa_5960 and the Institut National de la Sante et de la Recherche Medicale, grant MICROMEGAS PC201104. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.