Abstract.
Intermolecular proton-transfer processes in guanine–cytosine Watson–Crick base pairs have been studied using the B3LYP density functional method. Protonation of the base pair was carried out both at the N7 and at the O6 atoms of guanine. It is found that protonation induces a strengthening of the base pair and facilitates the N1–N3 single-proton-transfer reaction. The double-proton-transfer reaction, however, turns out to be unfeasible when the system is protonated at these sites. Mutagenic implications of these proton-transfer processes are discussed.
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Acknowledgements.
Financial support from MCYT and FEDER (project BQU2002–04112-C02–01), Departament d’Universitats, Recerca i Societat de la Informació (DURSI) (project 2001SGR-00182) and the use of the computational facilities of the Catalonia Supercomputer Center are gratefully acknowledged. M.S. is indebted to the DURSI of the Generalitat de Catalunya for financial support.
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Proceedings of the 11th International Congress of Quantum Chemistry satellite meeting in honor of Jean-Louis Rivail
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Noguera, M., Sodupe, M. & Bertrán, J. Effects of protonation on proton-transfer processes in guanine–cytosine Watson–Crick base pairs. Theor Chem Acc 112, 318–326 (2004). https://doi.org/10.1007/s00214-004-0591-2
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DOI: https://doi.org/10.1007/s00214-004-0591-2