End-to-end distance and contour length distribution functions of DNA helices

TL;DR

This paper introduces a computational approach to determine the distribution functions of end-to-end and contour lengths in short DNA molecules, revealing significant flexibility and coiled configurations even at small scales.

Contribution

The study develops a novel method to evaluate DNA length distribution functions considering sequence-specific configurations and fluctuations.

Findings

Short DNA molecules exhibit large coiled configuration probabilities.

Persistence lengths are smaller in short DNA compared to longer molecules.

The method accurately predicts DNA flexibility at short length scales.

Abstract

We present a computational method to evaluate the end-to-end and the contour length distribution functions of short DNA molecules described by a mesoscopic Hamiltonian. The method generates a large statistical ensemble of possible configurations for each dimer in the sequence, selects the global equilibrium twist conformation for the molecule and determines the average base pair distances along the molecule backbone. Integrating over the base pair radial and angular fluctuations, we derive the room temperature distribution functions as a function of the sequence length. The obtained values for the most probable end-to-end distance and contour length distance, providing a measure of the global molecule size, are used to examine the DNA flexibility at short length scales. It is found that, also in molecules with less than $\sim 60$ base pairs, coiled configurations maintain a large statistical weight and, consistently, the persistence lengths may be much smaller than in kilo-base DNA.