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事例と文献

研究系全般

  1. Mitchell, W. and S. Matsumoto, Large-scale integrated super-computing platform for next generation virtual drug discovery. Current Opinion in Chemical Biology, 2011. 15(4): p. 553-559.Open a new window
  2. 松本俊二, ITが切り拓く創薬研究の新時代, 雑誌FUJITSU, 2008. 59(5): 583-587. [345KB]

OPMF関連

  1. 朝永惇, Structure Based Drug Designへ向けて, モノグラフ「構造に基づく薬の設計法(SBDD)の進歩」+ソリューションガイド2007年度版, 2007. p. 67-72.

MAPLECAFEE関連

  1. Yamashita, T., et al., Molecular Dynamics Simulation-Based Evaluation of the Binding Free Energies of Computationally Designed Drug Candidates: Importance of the Dynamical Effects. Chemical and Pharmaceutical Bulletin, 2014. 62(7): p. 661-667.Open a new window
  2. Watanabe, H., et al., Comparison of binding affinity evaluations for FKBP ligands with state-of-the-art computational methods: FMO, QM/MM, MM-PB/SA and MP-CAFEE approaches. Chem-Bio Informatics Journal, 2010. 10: p. 32-45.Open a new window
  3. Fujitani, H., Y. Tanida, and A. Matsuura, Massively parallel computation of absolute binding free energy with well-equilibrated states. Phys Rev E Stat Nonlin Soft Matter Phys, 2009. 79(2 Pt 1): p. 021914.Open a new window
  4. Fujitani, H., et al., High-Level ab Initio Calculations To Improve Protein Backbone Dihedral Parameters. Journal of Chemical Theory and Computation, 2009. 5(4): p. 1155-1165.Open a new window
  5. Tanida, Y., M. Ito, and H. Fujitani, Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values. Chemical Physics, 2007. 337(1-3): p. 135-143.Open a new window
  6. Fujitani, H., et al., Direct calculation of the binding free energies of FKBP ligands. The Journal of Chemical Physics, 2005. 123(8): p. 084108.Open a new window

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