Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair |
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Authors: | M Noguera M Sodupe J Bertrán |
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Institution: | (1) Departament de Química, Universitat Autónoma de Barcelona, Bellaterra, 08193, Spain |
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Abstract: | Intermolecular proton transfer processes in the Watson and Crick adenine–thymine neutral and protonated base pairs have been
studied using the density functional theory (DFT) with the non-local hybrid B3LYP density functional. Protonated systems subject
to study are those resulting from protonation at the main basic sites of the base pair model, namely N7 and N3 of adenine and O2′ and O4′ of thymine. Protonation of adenine induces a strengthening by about 4–5 kcal/mol of the base pair and does not significantly
modify the double proton transfer energy profile obtained for the unprotonated system. On the other hand, protonation at the
O4′ and O2′ thymine moiety causes thymine’s N3 proton to spontaneously transfer to adenine while non-transferred minima disappear at this level of theory. The different
behaviour between protonated adenine– thymine and protonated guanine–cytosine is discussed.
Electronic Supplementary Material The online version of this article (doi:) contains supplementary material, which is available to authorized users.
Contribution to the Fernando Bernardi Memorial Issue. |
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