Structural, mechanical and thermodynamic properties of a coarse-grained DNA model

TL;DR

This paper investigates a coarse-grained DNA model, analyzing its structural, mechanical, and thermodynamic properties, and compares its predictions with experimental data to validate its effectiveness in simulating DNA behavior.

Contribution

It provides a detailed characterization of a DNA coarse-grained model, including thermodynamics and structural properties, and explores complex DNA motifs and their effects.

Findings

The model accurately reproduces DNA thermodynamics such as duplex hybridization and hairpin formation.

Structural properties like persistence length and stiffness are consistent with experimental data.

The model captures effects of stacking, fraying, and complex motifs on DNA stability.

Abstract

We explore in detail the structural, mechanical and thermodynamic properties of a coarse-grained model of DNA similar to that introduced in Thomas E. Ouldridge, Ard A. Louis, Jonathan P.K. Doye, Phys. Rev. Lett. 104 178101 (2010). Effective interactions are used to represent chain connectivity, excluded volume, base stacking and hydrogen bonding, naturally reproducing a range of DNA behaviour. We quantify the relation to experiment of the thermodynamics of single-stranded stacking, duplex hybridization and hairpin formation, as well as structural properties such as the persistence length of single strands and duplexes, and the torsional and stretching stiffness of double helices. We also explore the model's representation of more complex motifs involving dangling ends, bulged bases and internal loops, and the effect of stacking and fraying on the thermodynamics of the duplex formation transition.