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- W2083246132 abstract "Stabilization of unstable mispairs on protonation in a DNA sequence can result in a change in the sequence conformation. Such sequences are being actively used for the synthesis of pH-driven molecular switches that have applications in biological pH sensing. We have studied various conformations of different mispairs of bases and their protonated forms using density functional theory (DFT) at B3LYP/6-31+G(d) and M05-2X/6-31+G(d,p) levels. Both gas-phase and aqueous-phase calculations are reported. Solvent phase calculations were done using the PCM and the COSMO solvation model. Our results show that the criterion for the protonation of a particular base in a mispair is not just its higher proton affinity. The planarity of the structure is significantly important, and a planar structure is energetically preferred over a bent mispair. Our calculations also show that the stabilization gained through protonation for the A−C, A−G, and the C−C mispairs is substantial (∼20.0 kcal/mol); therefore, these are good candidates for pH-driven molecular switches." @default.
- W2083246132 created "2016-06-24" @default.
- W2083246132 creator A5026511996 @default.
- W2083246132 creator A5068360992 @default.
- W2083246132 date "2010-10-28" @default.
- W2083246132 modified "2023-09-26" @default.
- W2083246132 title "Designing Molecular Switches Based on DNA-Base Mispairing" @default.
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- W2083246132 doi "https://doi.org/10.1021/jp106732u" @default.
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