Understanding electron attachment to the DNA double helix: The thymidine monophosphate-adenine pair in the gas phase and aqueous solution

Article Abstract:

A study was conducted to investigate the electron attachment to 2'-deoxythymidine-5'-monophosphate (5'-dTMPH and 5'-dTM[P.sup.-] hydrogen-bonded with adenine at a reliable level of theory (B3LYP/DZP++). The electron distributions, natural population analysis, and geometrical features of the models examined illustrate that the influence of the phosphate deprotonation is limited to the phosphate moiety in aqueous solution.

Structure, Aqueous solution reactions, Chemical properties, Pyrimidine nucleotides, Electron affinity

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Coexistence of homochiral and heterochiral adenine domains at the liquid/solid interface

Article Abstract:

The high-resolution scanning tunneling microscopy (STM) used to study the self-assembly of the DNA base molecule adenine (A) revealed two coexisting distinct (homo- and heterochiral) domain of adenine formed at the liquid/solid interface. The STM findings were validated and confirmed by using ab initio density functional theory (DFT) calculations.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Octanol, Technology application, Chirality, Scanning tunneling microscopy, Density functional theory, Graphite

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Intramolecular proton transfer in the tautomers of C8 oxidative adenine: a DFT study

Article Abstract:

A density functional theory (DFT) study are performed in order to explore the influences of oxygen at the C8 position on the intramolecular proton transfer between the 6-oxo form and 6-hydro form of C8 -oxidative adenine. The 8-oxo form with the oxygen at the C8 position is found to be energetically favored by the purines.

Observations, Oxidation-reduction reaction, Oxidation reduction reactions, Purines, Density-functional theory

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