First-Principles Analysis of Reaction Fields in Nano-Bio Materials

• Project/Area Number: 15K21459
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Mathematical physics/Fundamental condensed matter physics; Functional biochemistry
• Research Institution: Kanagawa Institute of Technology
• Principal Investigator: Katsumasa Kamiya 神奈川工科大学, 基礎・教養教育センター, 准教授 (60436243)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000); Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2016: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2015: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
• Keywords: タンパク質の反応場 / ナノ物質の反応場 / ナノ・バイオ系 / 反応場 / 量子論的シミュレーション / 電子状態と原子構造の相関 / プロトン移動

Outline of Final Research Achievements

Reaction filed, or active site, of enzyme has specific properties for its catalyzed reaction. To utilize the enzyme reaction field, the elucidation of reaction mechanisms is inevitable. In this work, we analyzed reactions both in bio-materials and nano-materials by using first-principles calculations. We found that catalytic reaction in enzymes could be driven by interactions between physiological structure and electron motions. We also found that function in nanomaterials could be controlled by charge injection and thermal fluctuation.

Research Products

• [Journal Article] Possibility of Metal-Oxide-Nitride-Oxide-Semiconductor Memories for Long Lifespan Archive Memories (2017)
  • Author(s): Hiromi Shirakawa, Keita Yamaguchi, Masaaki Araidai, Katsumasa Kamiya, Kenji Shiraisihi
  • Journal Title: IEICE Transactions on Electronics Volume: E100.C Issue: 10 Pages: 928-933
  • DOI: 10.1587/transele.E100.C.928
  • NAID: 130006110273
  • ISSN: 0916-8524, 1745-1353
  • Peer Reviewed
• [Journal Article] Origin of the unidentified positive mobile ions causing the bias temperature instability in SiC MOSFETs and their diffusion process (2016)
  • Author(s): Hiroki Shirakawa, Katsumasa Kamiya, Masaaki Araidai, Heiji Watanabe, and Kenji Shiraishi
  • Journal Title: Applied Physics Express Volume: 9 Issue: 6 Pages: 064301-064301
  • DOI: 10.7567/apex.9.064301
  • NAID: 210000137946
  • Peer Reviewed
• [Journal Article] Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase (2016)
  • Author(s): Negoro S, Kawashima Y, Shibata N, Kobayashi T, Baba T, Lee YH, Kamiya K, Shigeta Y, Nagai K, Takehara I, Kato D, Takeo M, Higuchi Y
  • Journal Title: FEBS Lett Volume: 590 Issue: 18 Pages: 3133-3143
  • DOI: 10.1002/1873-3468.12354
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Molecular mechanisms of substrate specificities of uridine-cytidine kinase (2016)
  • Author(s): W. Tanaka, M. Shoji, F. Tomoike, Y. Ujiie, K. Hanaoka, R. Harada, M. Kayanuma, K. Kamiya, T. Ishida, R. Masui, S. Kuramitsu, Y. Shigeta
  • Journal Title: Biophysics and Physicobiology Volume: 13 Issue: 0 Pages: 77-84
  • DOI: 10.2142/biophysico.13.0_77
  • NAID: 130005156955
  • ISSN: 2189-4779
  • Peer Reviewed
• [Presentation] Fundamental Study of Hydrogen Attachment/Abstraction Dissociation (HAD) Tandem Mass Spectrometry by Ab initio Calculation (2018)
  • Author(s): Daiki Asakawa, Hidenori Takahashi, Shinichi Iwamoto, Koichi Tanaka, Katsumasa Kamiya
  • Organizer: ASMS Sanibel Conference
  • Int'l Joint Research
• [Presentation] 第一原理分子動力学法による酵素反応中心の立体構造の解析 (2017)
  • Author(s): 神谷克政
  • Organizer: レア・イベントの計算科学
  • Invited