Journal
ACS NANO
Volume 6, Issue 9, Pages 8216-8225Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn3030139
Keywords
DNA; pi-stack; step parameters; molecular conductance; electronic coupling
Categories
Funding
- Department of the Navy, Office of Naval Research [N00014-11-1-0729]
- DoD/MURI
- Office of Naval Research
- Ministry of Science and Innovation, Spain
- FEDER fund [CTQ 2011-26573, UNGI08-4E-003, UNGI10-4E-801]
- ICREA Funding Source: Custom
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We report a computational search for DNA pi-stack structures exhibiting high electric conductance in the hopping regime, based on the INDO/S calculations of electronic coupling and the method of data analysis called k-means clustering. Using homogeneous poly(G)-poly(C) and poly(A)-poly(T) stacks as the simplest structural models, we identify the configurations of neighboring G:C and A:T pairs that allow strong electronic coupling and, therefore, molecular electric conductance much larger than the values reported for the corresponding reference systems in the literature. A computational approach for modeling the impact of thermal fluctuations on the averaged dimer structure was also proposed and applied to the [(G:C),(G:C)] and [(A:T),(A:T)] duplexes. The results of this work may provide guidance for the construction of DNA devices and DNA-based elements of nanoscale molecular circuits. Several factors that cause changes of step parameters favorable to the formation of the predicted stack conformation with high electric conductance of DNA molecules are also discussed; favorable geometries may enhance the conductivity by factors as large as 15.
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