Title

Adenine-thymine tautomerization under the influence of strong homogeneous electric fields

ORCID Identifiers

0000-0003-3664-314X

Document Type

Article

Source of Publication

Physical Chemistry Chemical Physics

Publication Date

1-1-2018

Abstract

© the Owner Societies 2018. The effect of strong electric fields on the tautomerization of the adenine-thymine (AT) base pair in DNA is explored using density functional theory. It was found that the AT base pair is not likely to undergo a double proton transfer reaction even in the presence of electric fields ranging from 5.14 × 108 to 5.14 × 109 V m-1. This conclusion holds true in Gibbs energies computed at 25 °C or 37 °C. Energy correction terms to the electronic energy, such as total internal energy, Gibbs energy, zero-point energy, enthalpy and entropy corrections, were investigated in detail to pinpoint the major contributors to the low probability of the AT tautomerization. It was found that the entropy corrections are the least significant, while zero-point energy and Gibbs energy corrections can be large enough to thermodynamically inhibit the DPT in AT.

ISSN

1463-9076

Publisher

Royal Society of Chemistry

Volume

20

Issue

18

First Page

12406

Last Page

12412

Disciplines

Physical Sciences and Mathematics

Keywords

adenine; DNA; proton; thymine; base pairing; chemical model; chemistry; electricity; genetics; hydrogen bond; isomerism; quantum theory; thermodynamics; Adenine; Base Pairing; DNA; Electricity; Hydrogen Bonding; Isomerism; Models, Chemical; Protons; Quantum Theory; Thermodynamics; Thymine

Scopus ID

85046946538

Indexed in Scopus

yes

Open Access

no

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