Analysis of charge transfer and I-V property for the DNA chip by quantum chemical calculations

2005 Fiscal Year Final Research Report Summary

• Project/Area Number: 15310088
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Nanomaterials/Nanobioscience
• Research Institution: Toyohashi University of Technology
• Principal Investigator: KURITA Noriyuki Toyohashi University of technology, Department of engineering, Associate professor, 工学部, 助教授 (40283501)
• 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)
• Project Period (FY): 2003 – 2005
• 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

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.

Research Products

• [Journal Article] Density-functional calculations on DNA-DNA,ONA-DNA and PNA-PNA double strands (2006)
  • Author(s): Natsume, T., Ishikawa, Y., Dedachi, K., Kurita, N.
  • Journal Title: Chemical Physics Letters 418 Pages: 239-244
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] Density-functional calculations on DNA-DNA, PNA-DNA and PNA-PNA double strands (2006)
  • Author(s): Natsume, T., Ishikawa, Y., Dedachi, K., Kurita, N.
  • Journal Title: Chemical Physics Letters 418 Pages: 239-244
  • Description: 「研究成果報告書概要(欧文)」より
• [Journal Article] Investigation of a Kubo-formula-based approach to estimate DNA conductance in an atomistic model (2005)
  • Author(s): Starikov, E., Tanaka, S., Kurita, N., Sengoku, Y., Natsume, T., Wenzel, W.
  • 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
• [Journal Article] Charge Transfer through Double-strand DNA and its Base-mismatched Ones : Theoretical Analysis Based on Semiempirical Molecular Orbital Calculations (2005)
  • Author(s): Natsume, T., Dedachi, K., Tanaka, S., Higuchi, T., Kurita, N.
  • Journal Title: Chemical Physics Letters 408 Pages: 381-388
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] The Structure of Watson-Crick DNA Base Pairs Obtaned by MP2 Optimization (2005)
  • Author(s): Kurita, N., Danilov, V.I., Anisimov, V.
  • Journal Title: Chemical Physics Letters 404 Pages: 164-170
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] Charge transfer through double-strand DNA and its base-mismatched ones : theoretical analysis based on semiempirical molecular orbital calculations (2005)
  • Author(s): Natsume, T., Dedachi, K., Tanaka, S., Higuchi, T.Kurita, N.
  • Journal Title: Chemical Physics Letters 408 Pages: 381-388
  • Description: 「研究成果報告書概要(欧文)」より
• [Journal Article] The Structure of Watson-Crick DNA Base Pairs Obtained by MP2 Optimization (2005)
  • Author(s): Kurita, N., Danilov, V.I., Anisimov, V.
  • Journal Title: Chemical Physics Letters 404 Pages: 164-170
  • Description: 「研究成果報告書概要(欧文)」より
• [Journal Article] 1重鎖及び2重鎖DNAの電流電圧特性の理論的解析 (2004)
  • Author(s): 出立兼一, 夏目貴行, 田中成典, 樋口高年, 栗田典之
  • Journal Title: J. Comput. Aided Chem. 5 Pages: 52-61
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] 密度汎関数法に基づくフラグメント分子軌道法を用いたDNA電子状態計算 (2004)
  • Author(s): 仙石康雄, 松岡誠, 杉木真一郎, 田中成典, 栗田典之, 関野秀男
  • Journal Title: J. Comput. Aided Chem. 5 Pages: 1-8
  • Description: 「研究成果報告書概要(和文)」より
• [Journal Article] Charge transfer through single and double-strabd DNAs : theoretical analysis based on molecular orbital calculations (2004)
  • Author(s): Dedachi, K., Natsume, T., Tanaka, S., Higuchi, T., Kurita, N.
  • Journal Title: J.Comput.Aided Chem. 5 Pages: 52-61
  • Description: 「研究成果報告書概要(欧文)」より
• [Journal Article] DFT-FMO calculations on electronic states of DNA (2004)
  • Author(s): Sengoku, Y., Matsuoka, M., Sugiki, S., Tanaka, S., Kurita, N., Sekino, H.
  • Journal Title: J.Comput.Aided Chem. 5 Pages: 1-8
  • Description: 「研究成果報告書概要(欧文)」より