A model for the force stretching double-stranded chain molecules

TL;DR

This paper extends a statistical mechanical model to include force stretching in double-stranded chain molecules like RNA and DNA, analyzing their conformational responses and unfolding behaviors under applied force.

Contribution

It introduces a new recursive formula for RNA secondary structures and explores the force-extension behavior of different conformations, including re-entering phenomena.

Findings

Hairpin unfolding is two-state.

Secondary structures unfold in a one-state manner.

Re-entering phenomena occur only in hairpin conformations.

Abstract

We modify and extend the recently developed statistical mechanical model for predicting the thermodynamic properties of chain molecules having noncovalent double-stranded conformations, as in RNA or ssDNA, and $\beta-$sheets in protein, by including the constant force stretching at one end of molecules as in a typical single-molecule experiment. The conformations of double-stranded regions of the chain are calculated based on polymer graph-theoretic approach [S-J. Chen and K. A. Dill, J. Chem. Phys. {\bf109}, 4602(1998)], while the unpaired single-stranded regions are treated as self-avoiding walks. Sequence dependence and excluded volume interaction are taken into account explicitly. Two classes of conformations, hairpin and RNA secondary structure are explored. For the hairpin conformations, all possible end-to-end distances corresponding to the different types of double-stranded regions are enumerated exactly. For the RNA secondary structure conformations, a new recursive formula incorporating the secondary structure and end-to-end distribution has been derived. Using the model, we investigate the extension-force curves, contact and population distributions and re-entering phenomena, respectively. we find that the force stretching homogeneous chains of hairpin and secondary structure conformations are very different: the unfolding of hairpins is two-state, while unfolding the latter is one-state. In addition, re-entering transitions only present in hairpin conformations, but are not observed in secondary structure conformations.