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• W2093448420 startingPage "3057" @default.
• W2093448420 abstract "Abstract Recent experimental studies on the Watson–Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the constituent bases might be related to the duplex stabilities measured in solution. Herein we use high‐level quantum chemical calculations and molecular dynamics simulations to evaluate the base pairing and stacking interactions of seven selected base pairs, which are common in that they are stabilized by two NH⋅⋅⋅O hydrogen bonds separated by one NH⋅⋅⋅N hydrogen bond. We show that neither the base pairing nor the base stacking interaction energies correlate with the reported p K a data of the bases and the melting points of the duplexes. This suggests that the experimentally observed correlation between the melting point data of the duplexes and the p K a values of the constituent bases is not rooted in the intrinsic base pairing and stacking properties. The physical chemistry origin of the observed experimental correlation thus remains unexplained and requires further investigations. In addition, since our calculations are carried out with extrapolation to the complete basis set of atomic orbitals and with inclusion of higher electron correlation effects, they provide reference data for stacking and base pairing energies of non‐natural bases." @default.
• W2093448420 created "2016-06-24" @default.
• W2093448420 creator A5005091170 @default.
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• W2093448420 creator A5046259488 @default.
• W2093448420 creator A5083895400 @default.
• W2093448420 date "2010-03-01" @default.
• W2093448420 modified "2023-10-18" @default.
• W2093448420 title "Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues" @default.
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• W2093448420 doi "https://doi.org/10.1002/chem.200902068" @default.
• W2093448420 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20119984" @default.
• W2093448420 hasPublicationYear "2010" @default.
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