The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

Filip Šebesta, Mateusz Z. Brela, Silvia Diaz, Sebastian Miranda, Jane S. Murray, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Artur Michalak, Jaroslav V. Burda

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)

Resumen

This study involves the intramolecular proton transfer (PT) process on a thymine nucleobase between N3 and O2 atoms. We explore a mechanism for the PT assisted by hexacoordinated divalent metals cations, namely Mg2+, Zn2+, and Hg2+. Our results point out that this reaction corresponds to a two-stage process. The first involves the PT from one of the aqua ligands toward O2. The implications of this stage are the formation of a hydroxo anion bound to the metal center and a positively charged thymine. To proceed to the second stage, a structural change is needed to allow the negatively charged hydroxo ligand to abstract the N3 proton, which represents the final product of the PT reaction. In the presence of the selected hexaaqua cations, the activation barrier is at most 8 kcal/mol.

Idioma originalInglés
Páginas (desde-hasta)2680-2692
Número de páginas13
PublicaciónJournal of Computational Chemistry
Volumen38
N.º31
DOI
EstadoPublicada - 5 dic 2017

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemática computacional

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    Šebesta, F., Brela, M. Z., Diaz, S., Miranda, S., Murray, J. S., Gutiérrez-Oliva, S., Toro-Labbé, A., Michalak, A., & Burda, J. V. (2017). The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study. Journal of Computational Chemistry, 38(31), 2680-2692. https://doi.org/10.1002/jcc.24911