Effect of alkali metal cations on length and strength of hydrogen bonds in DNA base pairs
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 hy...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2020 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/18646 |
| Acceso en línea: | http://hdl.handle.net/10256/18646 |
| Access Level: | acceso abierto |
| Palabra clave: | Aromaticitat (Química) Aromaticity (Chemistry) Funcional de densitat, Teoria del Density functionals Enllaços d'hidrogen Hydrogen bonding Metalls alcalins Alkali metals |
| Sumario: | 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 delocalization index from QTAIM calculations. The aromaticity changes were determined by HOMA index |
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