Abstract
One way to improve DNA conductivity is to change the mobility of carriers via functional group modification. Based on molecular dynamics calculations, this paper discusses proton transfer between bases after replacing the nitrogen atoms at the 3 and 7 positions in adenine by carbon and hydrogen. At a high temperature, charge localization is improved, with the charge located on a single base. Additionally, proton transfer and double proton transfer appear at a high temperature. The effects of the aqueous solution, temperature, and functional group on proton transfer are analyzed and discussed. The improved charge localization and reduction in the effect of temperature in the substituted adenine provide great potential for improving charge transport in adenine–thymine base pairs.
Highlights
Eley and Spivey hypothesized that π–π overlap between neighboring adjacent bases in DNA can serve as a pathway of charge migration in DNA.1,2 This renders DNA an interesting bottom-up material for the design of nanoelectronic sensors and devices.3–14 Lewis and co-workers reported hole transfer in consecutive guanine–cytosine (G–C) base pairs with a rate constant of 4.3 × 109 s−1
The rate constant for hole transfer in adenine–thymine (A–T) base pairs was 1.2 × 109 s−1.15 In a mixed sequence composed of A–T and G–C pairs, the hole transfer rate is reduced to the level of ∼105 s−1, which limits the potential applications of DNA as a conducting molecule in molecular-scale devices
This study focuses on proton transfer in deazaadenine in which N3 and N7 in adenine are replaced with carbon and hydrogen, resulting in an increase in the hole transport rate by a factor of 30.24 First, a stable substitution structure is built, and the stable states of charge in aqueous solution at different temperatures are simulated
Summary
Eley and Spivey hypothesized that π–π overlap between neighboring adjacent bases in DNA can serve as a pathway of charge migration in DNA. This renders DNA an interesting bottom-up material for the design of nanoelectronic sensors and devices. Lewis and co-workers reported hole transfer in consecutive guanine–cytosine (G–C) base pairs with a rate constant of 4.3 × 109 s−1. Eley and Spivey hypothesized that π–π overlap between neighboring adjacent bases in DNA can serve as a pathway of charge migration in DNA.. Eley and Spivey hypothesized that π–π overlap between neighboring adjacent bases in DNA can serve as a pathway of charge migration in DNA.1,2 This renders DNA an interesting bottom-up material for the design of nanoelectronic sensors and devices.. Lewis and co-workers reported hole transfer in consecutive guanine–cytosine (G–C) base pairs with a rate constant of 4.3 × 109 s−1. The rate constant for hole transfer in adenine–thymine (A–T) base pairs was 1.2 × 109 s−1.15 In a mixed sequence composed of A–T and G–C pairs, the hole transfer rate is reduced to the level of ∼105 s−1, which limits the potential applications of DNA as a conducting molecule in molecular-scale devices.. The rate constant for hole transfer in adenine–thymine (A–T) base pairs was 1.2 × 109 s−1.15 In a mixed sequence composed of A–T and G–C pairs, the hole transfer rate is reduced to the level of ∼105 s−1, which limits the potential applications of DNA as a conducting molecule in molecular-scale devices. considerable effort has been devoted to increasing the rate of hole transport in DNA. Hole transport in G–C base pairs was shown to be enhanced by replacing guanine with deazaguanine and, by replacing adenine with deazaadenine in the A–T sequence.
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