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Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of Its Self-assembly and Anion Binding
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(−), NO(3)(−)) stabilizes and...
Autores principales: | Paragi, Gábor, Kupihár, Zoltán, Guerra, Célia Fonseca, Bickelhaupt, F. Matthias, Kovács, Lajos |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6269867/ https://www.ncbi.nlm.nih.gov/pubmed/23271462 http://dx.doi.org/10.3390/molecules18010225 |
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