High-temperature, solvent-induced proton transfer and double proton transfer in adenine–thymine replaced with deazaadenine
Source abstract
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.
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Research context
OpenAlex topics: DNA and Nucleic Acid Chemistry · Advanced biosensing and bioanalysis techniques · Surface Chemistry and Catalysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Physical Science and Information Engineering, Liaocheng University 1 , Liaocheng 252000, People’s Republic of China
Shandong Provincial Key Laboratory of Optical Communication Science and Technology 2 , Liaocheng 252000, People’s Republic of China
Funding
Taishan Professor Foundation of Shandong Province · National Natural Science Foundation of China
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Show source-provided references
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