Analysis of charge transfer and I-V property for the DNA chip by quantum chemical calculations
| Project/Area Number |
15310088
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Nanomaterials/Nanobioscience
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| Research Institution | Toyohashi University of Technology |
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Principal Investigator |
KURITA Noriyuki Toyohashi University of technology, Department of engineering, Associate professor, 工学部, 助教授 (40283501)
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| Co-Investigator(Kenkyū-buntansha) |
TANAKA Shigenori Kobe University, Graduate school of science and technology, Professor, 大学院・自然科学研究科, 教授 (10379480)
伊藤 聡 東芝, 研究開発センター, 主任研究員(研究職)
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| Project Period (FY) |
2003 – 2005
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| Project Status |
Completed (Fiscal Year 2005)
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| Budget Amount *help |
¥13,200,000 (Direct Cost: ¥13,200,000)
Fiscal Year 2005: ¥2,400,000 (Direct Cost: ¥2,400,000)
Fiscal Year 2004: ¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 2003: ¥8,300,000 (Direct Cost: ¥8,300,000)
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| Keywords | DNA chip / molecular dynamics simulation / molecular orbital calculation / DNA charge transfer / crrent-voltage property / quantum chemical calculation / 電流電圧特性 / フロンティア分子軌道 / 電荷平衡法 / フラグメント分子軌道法 |
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| Research Abstract |
Electrochemical DNA chips determine the sequence of DNA bases by detecting the change in charge conductivity through single- or double-strand DNA. Experimentally, double-strand DNAs were found to conduct much greater electric current than single-strand DNAs. To gain insight into the underlying mechanism leading to such a disparity in charge conductivity, the hole/electron conductivities in single- and double-strand DNAs were theoretically examined by molecular dynamics and molecular orbital (MO) calculations. The hole/electron transfer integrals between the neighboring DNA bases were estimated from the frontier MO energy levels. The current-voltage characteristics of single- and double-strand DNAs, derived from the transfer integrals and the site energy of each DNA base, are qualitatively in agreement with experiment.
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Report
(4 results)
Research Products
(23 results)
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[Journal Article] Investigation of a Kubo-formula-based approach to estimate DNA conductance in an atomistic model2005
Author(s)
Starikov, E., Tanaka, S., Kurita, N., Sengoku, Y., Natsume, T., Wenzel, W.
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Journal Title
The European Physical Journal E 18
Pages: 437-445
Description
「研究成果報告書概要(和文)」より
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[Journal Article] DFT-FMO calculations on electronic states of DNA2004
Author(s)
Sengoku, Y., Matsuoka, M., Sugiki, S., Tanaka, S., Kurita, N., Sekino, H.
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Journal Title
J.Comput.Aided Chem. 5
Pages: 1-8
Description
「研究成果報告書概要(欧文)」より
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