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

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

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Received: 1 November 2012; in revised form: 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
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Paragi G, Kupihár Z, Guerra CF, Bickelhaupt FM, Kovács L. Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding. Molecules. 2013; 18(1):225-235.

Chicago/Turabian Style

Paragi, Gábor; Kupihár, Zoltán; Guerra, Célia F.; Bickelhaupt, F. M.; Kovács, Lajos. 2013. "Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding." Molecules 18, no. 1: 225-235.


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