Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues

Chemistry : a European Journal
Judit E SponerMiguel Fuentes-Cabrera

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 pK(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 pK(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 referenc...Continue Reading

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Citations

Mar 9, 2012·Journal of Molecular Modeling·Gunajyoti Das, R H Duncan Lyngdoh
Aug 24, 2013·Journal of Biomolecular Structure & Dynamics·Gunajyoti Das, R H Duncan Lyngdoh
Mar 15, 2014·Physical Chemistry Chemical Physics : PCCP·Rajadurai Vijay SolomonPonnambalam Venuvanalingam
Aug 20, 2016·Physical Chemistry Chemical Physics : PCCP·Ashley A BecksteadBern Kohler
Mar 22, 2013·Physical Chemistry Chemical Physics : PCCP·Judit E SponerJiří Sponer

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