Tag Archives: proton transfer

Tautomeric hypothesis: to be or not to be? Quantum-mechanical verdict

O. O. Brovarets’*, D. M. Hovorun

Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Ukraine;
*e-mail: o.o.brovarets@imbg.org.ua

Received: 07 April 2020; Accepted: 15 May 2020

This paper represents itself comment on the work “Soler-Polo, D., Mendieta-Moreno, J.I., Trabada, D.G., Mendieta, J., Ortega, J. Proton Transfer in Guanine-Cytosine Base Pairs in B-DNA. J. Chem. Theory Comput. 2019, 15, 12, 6984-6991”. In this Comment it was outlined thoughts according the possibility for the Watson-Crick G⸱C DNA base pair to tautomerise by the Löwdin’s mechanism and so to cause spontaneous point mutations. Based on the comprehensive analysis, authors arrive to the conclusion that mechanism, which has been analyzed in work (J. Chem. Theory Comput. 2019, 15, 12, 6984-6991) is not possible.