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Molecules 2013, 18(1), 225-235; doi:10.3390/molecules18010225

Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding

1
Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary
2
Department of Medical Chemistry, University of Szeged, Dóm tér 8, H-6720 Szeged, Hungary
3
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
*
Author to whom correspondence should be addressed.
Received: 1 November 2012 / Revised: 14 December 2012 / Accepted: 21 December 2012 / Published: 27 December 2012
(This article belongs to the Special Issue Nucleic Acid Analogs)
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Abstract

The density functional theory calculations of 7-methylguanine clusters revealed that stable ring assemblies can be formed with or without anions in the center position and hexameric clusters are the most stable and most planar ones. The coordination of anions (Cl, Br, NO3) stabilizes and thus favors the formation of planar aggregates. We believe that the predicted planar structures stabilized by anions are good models for self-assembly structures formed at solid-liquid or solid-gas interfaces. Comparing the bonding and average H-bond energy to reference ribbon calculations we pointed out the presence of the previously introduced cooperativity effect in circular supramolecular structures of 7-methylguanine.
Keywords: density functional theory calculations; self-assembly; 7-methylguanine; ring structures; anion binding; cooperativity effect; supramolecular structures density functional theory calculations; self-assembly; 7-methylguanine; ring structures; anion binding; cooperativity effect; supramolecular structures
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Paragi, G.; Kupihár, Z.; Guerra, C.F.; Bickelhaupt, F.M.; Kovács, L. Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding. Molecules 2013, 18, 225-235.

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