Issue 38, 2021

Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex

Abstract

Herein, we provide new insights into the intermolecular interactions responsible for the intrinsic stability of the duplex structure of a large portion of human B-DNA by using advanced quantum mechanical methods. Our results indicate that (i) the effect of non-neighboring bases on the inter-strand interaction is negligibly small, (ii) London dispersion effects are essential for the stability of the duplex structure, (iii) the largest contribution to the stability of the duplex structure is the Watson–Crick base pairing – consistent with previous computational investigations, (iv) the effect of stacking between adjacent bases is relatively small but still essential for the duplex structure stability and (v) there are no cooperativity effects between intra-strand stacking and inter-strand base pairing interactions. These results are consistent with atomic force microscope measurements and provide the first theoretical validation of nearest neighbor approaches for predicting thermodynamic data of arbitrary DNA sequences.

Graphical abstract: Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex

Supplementary files

Article information

Article type
Edge Article
Submitted
15 Jul 2021
Accepted
26 Aug 2021
First published
02 Sep 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2021,12, 12785-12793

Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex

A. Altun, M. Garcia-Ratés, F. Neese and G. Bistoni, Chem. Sci., 2021, 12, 12785 DOI: 10.1039/D1SC03868K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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