Paper Citing NAMD - Abstract
Zikic, Radomir; Krstic, Predrag S.; Zhang, X. -G.; Fuentes-Cabrera, Miguel; Wells, Jack; Zhao, Xiongce
Characterization of the tunneling conductance across DNA bases
PHYSICAL REVIEW E, 74 Art. No. 011919, JUL 2006
Characterization of the electrical properties of the DNA bases (adenine, cytosine, guanine, and thymine), in addition to building the basic knowledge on these fundamental constituents of a DNA, is a crucial step in developing a DNA sequencing technology. We present a first-principles study of the current-voltage characteristics of nucleotidelike molecules of the DNA bases, placed in a 1.5 nm gap formed between gold nanoelectrodes. The quantum transport calculations in the tunneling regime are shown to vary strongly with the electrode-molecule geometry and the choice of the density-functional theory exchange-correlation functionals. Analysis of the results in the zero-bias limit indicates that distinguishable current-voltage characteristics of different DNA bases are dominated by the geometrical conformations of the bases and nanoelectrodes. (c) 2006 American Institute of Physics.
