Hill, J.G. and Platts, J.A. (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. (doi: 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: | Articles |
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Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | Hill, Dr John |
Authors: | Hill, J.G., and Platts, J.A. |
College/School: | College of Science and Engineering > School of Chemistry |
Journal Name: | Chemical Physics Letters |
ISSN: | 0009-2614 |
Published Online: | 12 August 2009 |
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