ArticleTurkish journal of chemistry2022
Thermal versus photochemical tautomerization of cytosine and guanine: a BLYP computational study along the IRC curves.
Article in Turkish journal of chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We performed a theoretical study, at the BLYP/aug-cc-pVDZ theoretical level, of the mechanisms of H-transfer between biologically relevant tautomers of cytosine and guanine. The analysis of the ground- and excited state energy barriers of the conversions showed that in some cases they are lower as compared to the ground state reactions. The inclusion of one water molecule as a catalyst in the oxo-amino form of cytosine and guanine drastically changes the mechanism of the reactions in the ground as well as in the excited state. For example, the ground state reaction path of cytosine reduces the energy barrier from 165 to 60 kJ.mol
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