Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs |
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| Authors: | Dr Olga A Stasyuk Prof?Dr Miquel Solà Prof?Dr Marcel Swart Prof?Dr Célia Fonseca Guerra Prof?Dr Tadeusz Marek Krygowski Prof?Dr Halina Szatylowicz |
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| Institution: | 1. Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ M. Aurèlia Capmany 69, 17003 Girona, Spain;2. Theoretical Chemistry, Department of Chemistry and Pharmaceutical Sciences, AIMMS, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands;3. Department of Chemistry, University of Warsaw, 02-093 Warsaw, Pasteura 1, Poland;4. Faculty of Chemistry, Warsaw University of Technology, Noakowskiego 3, Warsaw, 00-664 Poland |
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| Abstract: | For many years, non-covalently bonded complexes of nucleobases have attracted considerable interest. However, there is a lack of information about the nature of hydrogen bonding between nucleobases when the bonding is affected by metal coordination to one of the nucleobases, and how the individual hydrogen bonds and aromaticity of nucleobases respond to the presence of the metal cation. Here we report a DFT computational study of nucleobase pairs interacting with alkali metal cations. The metal cations contribute to the stabilization of the base pairs to varying degrees depending on their position. The energy decomposition analysis revealed that the nature of bonding between nucleobases does not change much upon metal coordination. The effect of the cations on individual hydrogen bonds were described by changes in VDD charges on frontier atoms, H-bond length, bond energy from NBO analysis, and the delocalization index from QTAIM calculations. The aromaticity changes were determined by a HOMA index. |
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| Keywords: | alkali metals aromaticity density functional calculations hydrogen bonds nucleobases |
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