Interaction analysis based on FMO method within geometrical fluctuation : application to prion protein

• Project/Area Number: 20850020
• Research Category: Grant-in-Aid for Young Scientists (Start-up)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Gifu University
• Principal Investigator: ISHIKAWA Takeshi Gifu University, 人獣感染防御研究センター, 助教 (80505909)
• Project Period (FY): 2007 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥2,106,000 (Direct Cost: ¥1,620,000、Indirect Cost: ¥486,000); Fiscal Year 2009: ¥624,000 (Direct Cost: ¥480,000、Indirect Cost: ¥144,000); Fiscal Year 2008: ¥1,482,000 (Direct Cost: ¥1,140,000、Indirect Cost: ¥342,000)
• Keywords: 量子化学 / フラグメント分子軌道法 / プリオンタンパク質 / RI-MP2法 / Fragment Molecular Orbital法 / PAICS

Research Abstract

本研究の目的は、生体分子内の相互作用を量子化学的に解析するための手法を構築し、それをプリオンタンパク質と薬剤候補化合物の相互作用解析に応用することである。研究期間を通じて、自身が開発しているFMO計算プログラム「PAICS」に相互作用を高速に計算するルーチンを導入し、少ない時間で複数構造に対し相互作用解析を行うことが可能となった。これらの計算結果を平均的に取り扱うことで、体内揺らぎを考慮しかつ量子化学的に相互作用を議論することができた。

Research Products

• [Journal Article] Interaction analysis of the native structure of prion protein with quantum chemical calculations (2010)
  • Author(s): T. Ishikawa, K. Kuwata
  • Journal Title: J. Chem. Theor Comput. 6 Pages: 538-547
  • Peer Reviewed
• [Journal Article] Interaction analysis of the native structure of prion protein with quantum chemical calculations (2010)
  • Author(s): Takeshi Ishikawa
  • Journal Title: Journal of Chemical Theory and Computation 6 Pages: 538-547
  • Peer Reviewed
• [Journal Article] Acceleration of monomer self-consistent charge process in fragment molecular orbital method (2010)
  • Author(s): Takeshi Ishikawa
  • Journal Title: Chem-Bio Informatics Journal 10 Pages: 24-31
  • NAID: 130004138110
  • Peer Reviewed
• [Journal Article] Theoretical study of the prion protein based on the fragment molecular orbital method (2009)
  • Author(s): T. Ishikawa, T. Ishikura, K. Kuwata
  • Journal Title: J. Comput. Chem. 30 Pages: 2594-2601
  • Peer Reviewed
• [Journal Article] Fragment molecular orbital calculation with RI-MP2 method, T. Ishikawa (2009)
  • Author(s): K. Kuwata
  • Journal Title: Chem. Phys. Lett. 474 Pages: 195-198
  • Peer Reviewed
• [Journal Article] Fragment molecular orbital calculation with RI-MP2 method (2009)
  • Author(s): Takeshi Ishikawa
  • Journal Title: Chemical Physics Letters 474 Pages: 195-198
  • Peer Reviewed
• [Journal Article] Theoretical Study of the Prion Protein Based on the Fragment Molecular Orbital Method (2009)
  • Author(s): Takeshi Ishikawa
  • Journal Title: Journal of Computational Chemistry (印刷中)
  • Peer Reviewed
• [Journal Article] Acceleration of monomer self-consistent charge process in fragment molecular orbital method
  • Author(s): T. Ishikawa, K. Kuwata
  • Journal Title: C.B.I.J. (inpress)
  • NAID: 130004138110
  • Peer Reviewed
• [Presentation] ランチョンセミナー:「次世代創薬への挑戦」 (2010)
  • Author(s): 石川岳志
  • Organizer: 第130回日本薬学会
  • Place of Presentation: 岡山
• [Presentation] ランチョンセミナー「次世代創薬への挑戦」:生体分子量子化学計算プログラム「PAICS」の開発と応用 (2010)
  • Author(s): 石川岳志
  • Organizer: 第130回 日本薬学会
  • Place of Presentation: 岡山
• [Presentation] Quantum chemical calculation of biomolecular systems based on fragment molecular orbital method (2009)
  • Author(s): T. Ishikawa
  • Organizer: International Symposium on Multi-Scale Dynamics of Protein Complex Fromations and Function
  • Place of Presentation: Tokyo, Japan
• [Presentation] シンポジウム「レアイベントから創薬へ」:量子化学計算に基づく創薬研究へのアプローチ～プログラム開発と生体分子への応用- (2008)
  • Author(s): 石川岳志
  • Organizer: 第46回生物物理学会
  • Place of Presentation: 福岡
• [Presentation] Theoretical study of molecular interaction in prion protein based on fragment molecular orbital method (2008)
  • Author(s): Takeshi Ishikawa
  • Organizer: The Chem-Bio Informations (CBI) Society
  • Place of Presentation: Tokyo, Japan
• [Presentation] 量子化学計算に基づく創薬研究へのアプローチ -プログラム開発と生体分子への応用- (2008)
  • Author(s): 石川岳志
  • Organizer: 第46回生物物理学会
  • Place of Presentation: 福岡国際会議場
• [Book] The FRAGMENT MOLECULAR ORBIAL METHOD: Practical Applications to Large Molecular Systems (2009)
  • Author(s): T. Nakano, Y. Mochizuki, A. Kato, K. Fukuzawa, T. Ishikawa, S. Amaari, I. Kurisaki, S. Tanaka
  • Publisher: CRC Press, Boca Raton, FL
• [Remarks] PAICSのホームページ
  • URL: http://www.paics.net/