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• W2283770377 startingPage "1529" @default.
• W2283770377 abstract "To design theoretically the high-performance proton switching element based on DNA base pair, the effects of fluorine substitution on the rate of proton transfer (PT) in the DNA model base pair have been investigated by means of direct ab initio molecular dynamics (AIMD) method. The 2-aminopyridine dimer, (AP)2, was used as the model of the DNA base pair. One of the hydrogen atoms of the AP molecule in the dimer was substituted by a fluorine (F) atom, and the structures of the dimer, expressed by F-(AP)2, were fully optimized at the MP2/6-311++G(d,p) level. The direct AIMD calculations showed that the proton is transferred within the base pair after the vertical ionization. The rates of PT in F-(AP)2+ were calculated and compared with that of (AP)2+ without an F atom. It was found that PT rate is accelerated by the F-substitution. Also, the direction of PT between F-AP and AP molecules can be clearly controlled by the position of F-substitution (AP)2 in the dimer." @default.
• W2283770377 created "2016-06-24" @default.
• W2283770377 creator A5004422424 @default.
• W2283770377 creator A5020613096 @default.
• W2283770377 date "2016-02-29" @default.
• W2283770377 modified "2023-10-18" @default.
• W2283770377 title "Molecular Design of Ionization-Induced Proton Switching Element Based on Fluorinated DNA Base Pair" @default.
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• W2283770377 doi "https://doi.org/10.1021/acs.jpca.6b00328" @default.
• W2283770377 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26905682" @default.
• W2283770377 hasPublicationYear "2016" @default.
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