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

Altun, A., Garcia-Ratés, M., Neese, F., & Bistoni, G. (2021). Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical Science, 12(38), 12785-12793. doi:10.1039/D1SC03868K.

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 Creators:
Altun, Ahmet1, Author              
Garcia-Ratés, Miquel2, Author              
Neese, Frank3, Author              
Bistoni, Giovanni1, Author              
Affiliations:
1Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
2Research Group Pantazis, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541711              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 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.

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Language(s): eng - English
 Dates: 2021-07-152021-08-262021-09-022021-10-14
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/D1SC03868K
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Title: Chemical Science
  Abbreviation : Chem. Sci.
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 12 (38) Sequence Number: - Start / End Page: 12785 - 12793 Identifier: ISSN: 2041-6520
CoNE: https://pure.mpg.de/cone/journals/resource/2041-6520