Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluion

• Project/Area Number: 16K05677
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: Fedorov Dmitri 国立研究開発法人産業技術総合研究所, 材料・化学領域, 主任研究員 (60357879)
• Co-Investigator(Kenkyū-buntansha): 西本 佳央 京都大学, 福井謙一記念研究センター, 特定助教 (20756811)
• Project Period (FY): 2016-04-01 – 2019-03-31
• Project Status: Completed (Fiscal Year 2018)
• Budget Amount: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000); Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2016: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
• Keywords: 電子状態 / 大規模計算 / 量子化学計算 / 理論開発

Outline of Final Research Achievements

The new development of the FMO-DFTB method can be used to do large-scale simulations of chemical reactions in solution and amorphous materials. Geometry optimization of proteins in solution can be useful for drug discovery and other biochemical applications. Also, molecular dynamics studies of inorganic materials containing 1.2 million atoms have become possible. The developed analysis of intra and intermolecular interactions provides a useful picture of molecular binding.

Academic Significance and Societal Importance of the Research Achievements

本研究課題により、大規模なたんぱく質や無機材料の量子化学計算・分子動力学シミュレーションが可能となった。従来の古典力学を基にしたシミュレーションよりも高い精度が期待できるため、創薬分野におけるたんぱく質と基質間の相互作用計算や、新規あるいは未知の材料の物性計算に応用可能であると考えている。また、本研究課題で得られた成果の多くはGAMESS-USという量子化学計算パッケージにて公開されており、一般の方でも無料で利用することが可能である。

Research Products

• [Int'l Joint Research] Oak Ridge National Laboratory/University of Tennessee(米国)
• [Int'l Joint Research] Institut Lumiere Matiere(フランス)
• [Journal Article] The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding (2019)
  • Author(s): V. Q. Vuong, Y. Nishimoto, D. G. Fedorov, B. G. Sumpter, T. A. Niehaus, S. Irle
  • Journal Title: J. Chem. Theory Comput. Volume: 15 Issue: 5 Pages: 3008-3020
  • DOI: 10.1021/acs.jctc.9b00108
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Pair interaction energy decomposition analysis for density functional theory and density-functional tight-binding with an evaluation of energy fluctuations in molecular dynamics (2018)
  • Author(s): D. G. Fedorov, K. Kitaura
  • Journal Title: J. Phys. Chem. A Volume: 122 Issue: 6 Pages: 1781-1795
  • DOI: 10.1021/acs.jpca.7b12000
  • Peer Reviewed
• [Journal Article] Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding (2018)
  • Author(s): Y. Nishimoto, D. G. Fedorov
  • Journal Title: J. Chem. Phys. Volume: 148 Issue: 6 Pages: 064115-064115
  • DOI: 10.1063/1.5012935
  • Peer Reviewed
• [Journal Article] Three-Body Expansion of the Fragment Molecular Orbital Method Combined with Density-Functional Tight-Binding (2017)
  • Author(s): Yoshio Nishimoto and Dmitri G. Fedorov
  • Journal Title: Journal of Computational Chemistry Volume: 146 Issue: 7 Pages: 084101-084101
  • DOI: 10.1002/jcc.24693
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems (2017)
  • Author(s): Yoshio Nishimoto
  • Journal Title: The Journal of Chemical Physics Volume: 146 Issue: 8 Pages: 084101-084101
  • DOI: 10.1063/1.4976551
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model (2016)
  • Author(s): Yoshio Nishimoto and Dmitri G. Fedorov
  • Journal Title: Physical Chemistry Chemical Physics Volume: 18 Issue: 32 Pages: 22047-22061
  • DOI: 10.1039/c6cp02186g
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Analytic second derivative of the energy for density-functional tight-binding with the fragment molecular orbital method (2016)
  • Author(s): Hiroya Nakata, Yoshio Nishimoto, and Dmitri G. Fedorov
  • Journal Title: The Journal of Chemical Physics Volume: 145 Issue: 4 Pages: 044113-044113
  • DOI: 10.1063/1.4959231
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] 分子内間相互作用解析 (2018)
  • Author(s): D. G. Fedorov
  • Organizer: 分子科学討論会
• [Presentation] ナノ材料への応用へ向けたフラグメント分子軌道法と密度汎関数強束縛法を用いた理論開発 (2018)
  • Author(s): 西本 佳央
  • Organizer: 分子科学討論会
• [Presentation] 小数軌道占有数を用いた二次微分計算 (2017)
  • Author(s): 西本佳央、イレステファン
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶應義塾大学、日吉キャンパス、東京都
  • Year and Date: 2017-03-16
• [Presentation] Development of the fragment molecular orbital method combined with DFT and DFTB and applications to proteins (2017)
  • Author(s): D. Fedorov
  • Organizer: Interdisciplinary Symposium on Modern Density Functional Theory
  • Invited
• [Presentation] Analytic Hyperpolarizability and Polarizability Derivative with Fractional Occupation Numbers for Large Extended Systems (2017)
  • Author(s): Y. Nishimoto
  • Organizer: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists
  • Int'l Joint Research
• [Presentation] Analysis of interactions in complex systems (2016)
  • Author(s): D. Fedorov
  • Organizer: GAMESS7557
  • Place of Presentation: Kaui Beach Resort, Lihue, 米国
  • Year and Date: 2016-12-15
  • Int'l Joint Research
• [Presentation] FMO法とDFTB法とPCM法の組み合わせ（FMO-DFTB/PCM） (2016)
  • Author(s): 西本佳央、フェドロフドミトリ
  • Organizer: 第10回分子科学討論会
  • Place of Presentation: 神戸ファッションマート, 神戸市
  • Year and Date: 2016-09-13