Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids

Hill, John Grant and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2009. Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. Chemical Physics Letters 479 (4-6) , pp. 279-283. 10.1016/j.cplett.2009.08.021

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Abstract

Interaction energies for the binding of three intercalators to nucleic acid base pairs and base-pair steps are presented. Density fitting (DF) and local (L) correlation methods are employed, allowing use of basis sets appropriate for description of non-covalent interactions. In common with previous studies of stacking interactions, DF-LMP2 overestimates binding by as much as 50%. However, spin-component scaling (SCS) corrects for this effect, resulting in binding energies that support literature data obtained with small basis sets and/or density functional theory. The efficiency of this approach allows intercalators within base-pair steps to be studied, revealing substantial many body terms.

Item Type:	Article
Schools:	Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Last Modified:	17 Oct 2022 09:52
URI:	https://orca.cardiff.ac.uk/id/eprint/5992

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