Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding

G.T. Paragi; Z. Kupihár; C. Fonseca Guerra; F.M. Bickelhaupt; L. Kovács

doi:10.3390/molecules18010225

Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding

G.T. Paragi
, Z. Kupihár
, C. Fonseca Guerra
, F.M. Bickelhaupt
, L. Kovács

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

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

Original language	English
Pages (from-to)	225-235
Journal	Molecules
Volume	2013
Issue number	18
DOIs	https://doi.org/10.3390/molecules18010225
Publication status	Published - 2013

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10.3390/molecules18010225

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title = "Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding",

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",

author = "G.T. Paragi and Z. Kupih{\'a}r and \{Fonseca Guerra\}, C. and F.M. Bickelhaupt and L. Kov{\'a}cs",

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AU - Paragi, G.T.

AU - Kupihár, Z.

AU - Fonseca Guerra, C.

AU - Bickelhaupt, F.M.

AU - Kovács, L.

PY - 2013

Y1 - 2013

N2 - 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

AB - 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

U2 - 10.3390/molecules18010225

DO - 10.3390/molecules18010225

M3 - Article

SN - 1420-3049

VL - 2013

SP - 225

EP - 235

JO - Molecules

JF - Molecules

IS - 18

ER -

Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding

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