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DFT approach to calculate electronic transfer through a segment of DNA double helix
Author(s) -
Ye YuanJie,
Shen LingLing
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200009)21:12<1109::aid-jcc7>3.0.co;2-4
Subject(s) - helix (gastropod) , charge (physics) , molecule , range (aeronautics) , dna , electronic structure , transfer (computing) , wave function , dimer , chemistry , molecular physics , atomic physics , physics , computational chemistry , materials science , quantum mechanics , computer science , ecology , biochemistry , organic chemistry , parallel computing , snail , composite material , biology
The electronic structures of an entire segment of a DNA molecule were calculated in its single‐strand and double‐helix cases using the DFT method with an overlapping dimer approximation and negative factor counting method. The hopping conductivity of the segment was calculated by the random walk theory from the results of energy levels and wave functions obtained. The results of the single‐strand case show that the DFT method is quantitatively in agreement with that of the HF MP2 method. The results for the double helix are in good agreement with that of the experimental data. Therefore, the long‐range electron transfer through the DNA molecule should be caused by hopping of electronic charge carriers among different energy levels whose corresponding wave functions are localized at different bases of the DNA molecule. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1109–1117, 2000