論文

• Hiroaki Umeda, Yuichi Inadomi, Toshio Watanabe, Toru Yagi, Takayoshi Ishimoto, Tsutomu Ikegami, Hiroto Tadano, Tetsuya Sakurai, Umpei Nagashima. Parallel Fock matrix construction with distributed shared memory model for the FMO-MO method, Journal of Computational Chemistry, Wiley, Vol. 31, No. 13, pp. 2381-2388, Apr. 2010.  公式リンク  
  
• Toshio Watanabe, Yuichi Inadomi, Hiroaki Umeda, Kaori Fukuzawa, Shigenari Tanaka, Tatsuya Nakano, Umpei Nagashima. Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy, Journal of Computational and Theoretical Nanoscience, American Scientific Publishers, Vol. 6, Number 6, pp. 1328-1337, June 2009.  公式リンク  
  
• Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, Hiroaki Umeda, Yuichi Inadomi, Umpei Nagashima. FMO-MO Method as an Initial Guess Generation for SCF Calculation: Case of (−)-Epicatechin Gallate, Bulletin of the Chemical Society of Japan, Vol. 81, No. 2, pp. 254-256, June 2008.  公式リンク  
  
• Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, Umpei Nagashima. Ab Initio MO-MD Simulation Based on the Fragment MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set, Bulletin of the Chemical Society of Japan, Vol. 81, No. 1, pp. 110-112, June 2008.  公式リンク  
  
• 渡邊寿雄, 稲富雄一, 石元孝佳, 梅田宏明, 櫻井鉄也, 長嶋雲兵. 大規模分子の分子軌道計算 : Lysozyme とモデルDNA分子の分子軌道, Journal of computer chemistry, Japan, 日本コンピュータ化学会, Vol. 6, No. 3, Aug. 2007.
• Toshio Watanabe, Yuichi Inadomi, Kaori Fukuzawa, Tatsuya Nakano, Shigenari Tanaka, Lennart Nilsson, Umpei Nagashima. DNA and Estrogen Receptor Interaction Revealed by Fragment Molecular Orbital Calculations, The Journal of Physical Chemistry B, American Chemical Society, Vol. 111, No. 32, pp. 9621-9627, July 2007.  公式リンク  
  
• 長嶋雲兵, 渡邊寿雄, 稲富雄一, 石元孝佳, 梅田宏明, 櫻井鉄也. グリッド技術を用いた大規模分子軌道計算プログラムの開発 : - FMO-MO法によるLysozymeの溶媒和と分子軌道 -, 日本化学会情報化学部会誌, 日本化学会情報化学部会, Vol. 25, No. 2, p. 40, June 2007.
• Katsuhiro Tamura, Toshio Watanabe, Takayoshi Ishimoto, Umpei Nagashima. Difference in the Potential Energy Surfaces from the Fragment MO Method and Conventional Ab Initio SCF-MO Method. A Case of a Surface for Ring Rotation of (−)-Epicatechin Gallate Using the STO-3G Basis Set, Bulletin of the Chemical Society of Japan, Vol. 80, No. 10, pp. 1939-1941, June 2007.  公式リンク  
  
• Sakurai, T., Toshio Watanabe. A hybrid parallel method for large sparse eigenvalue problems on a grid computing environment using Ninf-G/MPI, Large-Scale Scientific Computing, Vol. 3743, pp. 438-445, 2006.  公式リンク  
  
• Tsukamoto, K., Toshio Watanabe, Nagashima, U., Akiyama, Y.. Hartree-Fock and density functional theory calculations for the reaction mechanism of nitric oxide reductase cytochrome P450nor from Fusarium oxysporum, Journal of Molecular Structure-Theochem, Vol. 732, No. 1-3, pp. 87-98, Nov. 2005.  公式リンク  
  
• 稲富雄一, 梅田宏明, 渡邊寿雄, 櫻井鉄也, 長嶋雲兵. FMO-MO法における大規模分子軌道計算 : 解くべき固有値問題の特徴(<特集>行列・固有値問題における線形計算アルゴリズムとその応用), 日本応用数理学会論文誌, 日本応用数理学会, Vol. 15, No. 2, May 2005.
• 稲富雄一, 梅田宏明, 渡邊寿雄, 櫻井鉄也, 長嶋雲兵. FMO-MO法による大規模分子軌道計算(数値シミュレーション), 情報処理学会論文誌. コンピューティングシステム, 一般社団法人情報処理学会, Vol. 46, No. 7, Apr. 2005.
• Watanabe, T., Toshio Watanabe. Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes, Journal of Molecular Structure-Theochem, Vol. 682, No. 1-3, pp. 63-72, 2004.  公式リンク  
  
• Wang, Z. Y., Toshio Watanabe. Prediction of gas phase thermodynamic function of polychlorinated dibenzo-p-dioxins using DFT, Journal of Molecular Structure-Theochem, Vol. 672, No. 1-3, pp. 97-104, 2004.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. MC/MO SOC-SCF calculation of parity-violating energy of L-alanine zwitterion in aqueous solution, Journal of Molecular Structure-Theochem, Vol. 671, No. 1-3, pp. 119-123, 2004.  公式リンク  
  
• Wang, Z. Y., Toshio Watanabe. DFT study of tetrachlorinated dibenzo-p-dioxins, Acta Chimica Sinica, Vol. 61, No. 6, pp. 840-845, 2003.  公式リンク  
  
• Kikuchi, O., Toshio Watanabe. Parity-violating energy of D-glyceraldehyde, Journal of Molecular Structure-Theochem, Vol. 579, pp. 147-150, 2002.  公式リンク  
  
• Wang, Z. Y., Toshio Watanabe. Reaction space map representation of the chlorination/dechlorination reactions of polychlorobenzenes, Journal of Chemical Information and Computer Sciences, Vol. 42, No. 2, pp. 284-289, 2002.  公式リンク  
  
• Kitayama, T., Toshio Watanabe. Parity-violating energy for the chirality-producing step in Strecker synthesis Of L-alanine, Journal of Molecular Structure-Theochem, Vol. 584, pp. 89-94, 2002.  公式リンク  
  
• Azuki, M., Toshio Watanabe. Ab initio GB study of the acid-catalyzed cis-trans isomerization of methyl yellow and methyl orange in aqueous solution, Journal of Molecular Structure-Theochem, Vol. 542, pp. 255-262, 2001.  公式リンク  
  
• Toshio Watanabe, Osamu Kikuchi. A new method of determining the nonempirical potential functions-application to an ionic fragmentation reaction of tert-butyl chloride in aqueous solution, Journal of Physical Chemistry A, American Chemical Society, Vol. 104, No. 33, pp. 7840-7846, Aug. 2000.  公式リンク  
  
• Kikuchi, O., Toshio Watanabe. Ab initio GB study of prebiotic synthesis of purine precursors from aqueous hydrogen cyanide: dimerization reaction of HCN in aqueous solution, Journal of Molecular Structure-Theochem, Vol. 507, pp. 53-62, 2000.  公式リンク  
  
• 菊池修, 井戸賀 和美, 渡邊寿雄, 佐藤 友介. 水溶液中でのHCN重合経路に対する量子化学研究, Viva origino, Vol. 27, No. 1, Feb. 1999.
• Toshio Watanabe, Kazuhiko Hashimoto, Hideto Takase, Osamu Kikuchi. Monte Carlo simulation study on the conformation and interaction of the glycine zwitterion in aqueous solution, Theochem-Journal of Molecular Structure, Elsevier Science, Vol. 397, pp. 113-119, June 1997.  公式リンク  
  
• Osamu Kikuchi, Toshio Watanabe, Yasushi Ogawa, Hideto Takase, Ohgi Takahashi. Ab initio MO and Monte Carlo simulation study on the conformation of L-alanine zwitterion in aqueous solution, Journal of Physical Organic Chemistry, Wiley, Volume 10, Number 3, Page 145-151, Mar. 1997.  公式リンク  
  

国際会議発表 (査読有り)

• Umeda, H., Toshio Watanabe. COMP 293-Efficient parallel Fock matrix construction on the Grid, Abstracts of Papers of the American Chemical Society, Vol. 234, 2007.  公式リンク  
  
• Sakurai, T., Toshio Watanabe. A master-worker type eigensolver for molecular orbital computations, Applied Parallel Computing: STATE OF THE ART IN SCIENTIFIC COMPUTING, Vol. 4699, pp. 617-625, 2007.  公式リンク  
  
• Nagashima, U., Toshio Watanabe. Molecular orbital of fragment molecular orbital method with Sakurai-Sugiura method on grid computing environment, Abstracts of Papers of the American Chemical Society, Vol. 233, pp. 21, 2007.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. COMP 303-Interaction analysis between EGF receptor and EGF by fragment molecular orbital calculation, Abstracts of Papers of the American Chemical Society, Vol. 234, 2007.  公式リンク  
  
• Ishimoto, T., Toshio Watanabe. COMP 273-Analysis of protonic and deuteronic basis functions using Gaussian-type functions, Abstracts of Papers of the American Chemical Society, Vol. 234, 2007.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. Application of FMO-MO method for large-scale molecule: Fluctuation of solvation, Abstracts of Papers of the American Chemical Society, Vol. 232, pp. 388, 2006.  公式リンク  
  
• Inadomi, Y., Toshio Watanabe. Accuracy of FMO-MO for Large Scale Molecule, Abstracts of Papers of the American Chemical Society, Vol. 231, 2006.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. Application of FMO-MO fior Large-Scale Molecule: Effect of solvent molecules, Abstracts of Papers of the American Chemical Society, Vol. 231, 2006.  公式リンク  
  
• Ishimoto, T., Toshio Watanabe. Development of protonic and deuteronic basis functions using Gaussian-type functions, Abstracts of Papers of the American Chemical Society, Vol. 231, 2006.  公式リンク  
  
• Umeda, H., Toshio Watanabe. Fock matrix construction using Ninf-G GridRPC programming middleware, Abstracts of Papers of the American Chemical Society, Vol. 232, pp. 298, 2006.  公式リンク  
  
• Ishimoto, T., Toshio Watanabe. Intramolecular interaction energies during dynamics simulations of oligopeptides by fragment molecular orbital-Hamiltonian algorithm method, Abstracts of Papers of the American Chemical Society, Vol. 232, pp. 379, 2006.  公式リンク  
  
• Umeda, H., Toshio Watanabe. Parallel Fock matrix construction on the Grid, Abstracts of Papers of the American Chemical Society, Vol. 231, 2006.  公式リンク  
  
• Inadomi, Y., Toshio Watanabe. Large-scale molecular orbitals based on fragment molecular orbital method solved by projection method, Abstracts of Papers of the American Chemical Society, Vol. 229, pp. U793, 2005.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. DNA and estrogen receptor interaction revealed by the fragment molecular orbital calculation, Abstracts of Papers of the American Chemical Society, Vol. 229, pp. U779, 2005.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. DNA and estrogen receptor interaction revealed by the fragment molecular orbital method - Implementation of SCF convergence, Nsti Nanotech 2004, Vol 1, Technical Proceedings, pp. 176-179, 2004.  公式リンク  
  
• Watanabe, T., Toshio Watanabe. Molecular simulation of DNA microarrays - an application of 2D particle mesh Ewald algorithm, Nsti Nanotech 2004, Vol 1, Technical Proceedings, pp. 88-90, 2004.  公式リンク  
  

国内会議発表 (査読なし・不明)

• 藤田 和宏, 鶴見慶, 安良岡由規, 根本忍, 梁井善行, 渡邊寿雄, 野村 哲弘, 三浦信一, 額田彰, 遠藤敏夫, 松岡聡. 新スーパーコンピュータTSUBAME3.0の概要．, 2017年度大学ICT推進協議会(AXIES)年次大会 No. TC1-6, Dec. 2017.
• 稲富 雄一, 石元 孝佳, 梅田 宏明, 渡邊寿雄, 櫻井 鉄也, 立川 仁典, 長嶋 雲兵. 大規模分子軌道計算における解くべき固有値問題の特徴, 計算工学講演会論文集, Vol. 13, No. 2, pp. 707-708, May 2008.
• 稲富雄一, 梅田宏明, 渡邊寿雄. FMO-MO 法による大規模分子軌道計算(計算科学の基盤技術とその発展), 数理解析研究所講究録, 京都大学, Vol. 1505, pp. 134-144, July 2006.

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