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Charge conducting properties of hydrated DNA duplex between Au electrodes obtained by molecular simulations and Green's function theory
Author(s) -
Tsukamoto Takayuki,
Wakabayashi Hajime,
Sengoku Yasuo,
Kurita Noriyuki
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22057
Subject(s) - electrode , dna , molecule , duplex (building) , chemical physics , chemistry , base pair , charge (physics) , conductance , computational chemistry , physics , condensed matter physics , quantum mechanics , organic chemistry , biochemistry
The dependence of charge conducting properties through DNA‐duplex + Au‐electrode systems on DNA base sequence, DNA conformation, structure of Au electrodes, and solvating water molecules was investigated by using molecular simulations and Green's function theory. The simulated results indicate that the conducting properties depend most strongly on the structure of Au electrodes. It is also clarified that the charge conductance through DNA duplex is largely affected by the conformational change of DNA and the structure of connection between DNA‐duplex and Au electrodes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009