High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine

High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine

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...

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Main Authors: Guiqing Zhang, Yao Wei
Format: Article
Language:English
Published: AIP Publishing LLC 2020-12-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/5.0027057
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spelling doaj-92b8c6a2249a4c57949a0ff07fd6eec62021-01-05T15:00:07ZengAIP Publishing LLCAIP Advances2158-32262020-12-011012125217125217-510.1063/5.0027057High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenineGuiqing Zhang0Yao Wei1School of Physical Science and Information Engineering, Liaocheng University, Liaocheng 252000, People’s Republic of ChinaSchool of Physical Science and Information Engineering, Liaocheng University, Liaocheng 252000, People’s Republic of ChinaOne 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.http://dx.doi.org/10.1063/5.0027057
collection DOAJ
language English
format Article
sources DOAJ
author Guiqing Zhang
Yao Wei
spellingShingle Guiqing Zhang
Yao Wei
High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
AIP Advances
author_facet Guiqing Zhang
Yao Wei
author_sort Guiqing Zhang
title High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
title_short High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
title_full High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
title_fullStr High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
title_full_unstemmed High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
title_sort high-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2020-12-01
description 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.
url http://dx.doi.org/10.1063/5.0027057
work_keys_str_mv AT guiqingzhang hightemperaturesolventinducedprotontransferanddoubleprotontransferinadeninethyminereplacedwithdeazaadenine
AT yaowei hightemperaturesolventinducedprotontransferanddoubleprotontransferinadeninethyminereplacedwithdeazaadenine
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