Flexibility of short DNA helices with finite-length effect: from base pairs to tens of base pairs

TL;DR

This study investigates the flexibility of short DNA helices of 5 to 50 base pairs, revealing enhanced flexibility at the ends and providing insights into how length influences DNA mechanical properties.

Contribution

The paper combines molecular dynamics and Monte Carlo simulations to quantify the finite-length effects on DNA flexibility, especially at the helix ends, and compares these with experimental data.

Findings

Short DNAs exhibit higher apparent flexibility due to end effects.

The persistence length increases with DNA length from 10 to 50 bps.

Excluding end regions, short DNAs behave similarly to long DNA in flexibility.

Abstract

Flexibility of short DNA helices is important for the biological functions such as nucleosome formation and DNA-protein recognition. Recent experiments suggest that short DNAs of tens of base pairs (bps) may have apparently higher flexibility than those of kilo bps, while there is still the debate on such high flexibility. In the present work, we have studied the flexibility of short DNAs with finite-length of 5 to 50 bps by the all-atomistic molecular dynamics simulations and Monte Carlo simulations with the worm-like chain model. Our microscopic analyses reveal that short DNAs have apparently high flexibility which is attributed to the significantly strong bending and stretching flexibilities of ~6 bps at each helix end. Correspondingly, the apparent persistence length lp of short DNAs increases gradually from ~29nm to ~45nm as DNA length increases from 10 to 50 bps, in accordance with the available experimental data. Our further analyses show that the short DNAs with excluding ~6 bps at each helix end have the similar flexibility with those of kilo bps and can be described by the worm-like chain model with lp~50nm.