Journal
CHEMICAL PHYSICS LETTERS
Volume 479, Issue 4-6, Pages 279-283Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.08.021
Keywords
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Funding
- EPSRC [EP/C013328/1]
- Engineering and Physical Sciences Research Council [EP/C013328/1] Funding Source: researchfish
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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. (c) 2009 Elsevier B.V. All rights reserved.
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