製品&サービス 参考資料

A list of publications on the conformational space search methodologies and algorithms used in CONFLEX is given below. Other related works are referenced in these papers.

文献

  • T. Hata, H. Goto, E. Osawa, T. Hamada, and O. Yonemitsu., Cluster Conformational Analysis of Woodward’s Erythronolide A Seco-Acids. Part 1. Methodology, Discovery of Reactive Conformers in the Macrolactonization, and the Adverse Effect of Acetonide Protection, Electr. J. Theo. Chem. in press.
  • H. Suginome, T. Kondoh, C. Gogonea, V. Singh, H. Goto, and E. Osawa., Photinduced Molecular Transformations. Part 155. General Synthesis of Macrocyclic Ketones based on a Ring Expansion involving a Selective b-Scission of Alkoxyl Radicals, its Application to a New Synthesis of (±)-Isocaryophyllene and (±)-Caryopyllene, and a Conformational Analysis of the Two Sesquiterpenes and the Radical Intermediate in the Synthesis by MM3 Calculations, J. Chem. Soc., Perkin Trans.1, 1995, 69-81.
  • H. Goto, Y. Kawashima, M. Kashimura, S. Morimoto, and E. Osawa., Origin of Regioselectivity in O-Methylation of Erythromycin with the Aid of Computational Conformational Space Search, J. Chem. Soc., Perkin Trans. 2, 1993, 1647- 1654.
  • H. Goto, Approach to Global Minimum Problem, J. Mol. Struct. (THEOCHEM), 1993, 285, 157-168.
  • K. Shimazaki, M. Mori, K. Okada, T. Chuman, S. Kuwahara, T. Kitahara, K. Mori, H. Goto, E. Osawa, K. Sakakibara, and M. Hirota., Combined Molecular Mechanics (MM2) and Molecular Orbital (AM1) Study of Periplanone-A and Analogues. Evaluation of Biological Activity from Electronic Properties and Geometries. Part 2, J. Chem. Soc., Perkin Trans. 2, 1993, 1167-1173.
  • H. Goto and E. Osawa., An Efficient Algorithm for Searching Low-energy Conformers of Cyclic and Acyclic Molecules, J. Chem. Soc., Perkin Trans. 2, 1993, 187-198.
  • H. Goto and M. Yamato., How Many Conformers Are There for Small n-Alkanes? Consequences of Asymmetric Deformation in GG’ Segment, Tetrahedron, 1993, 49, 387-396.
  • H. Goto., A Revised Nomenclature for the Ring Conformation and a Note on Conformational Distance in Cyclododecane, Tetrahedron, 1992, 48, 7131-7144.
  • H. Goto., Further Developments in the Algorithm for Generating Cyclic Conformers. Test with Cycloheptadecane, Tetrahedron Lett, 1992, 33, 1343-1346.
  • K. Shimazaki, M. Mori, K. Okada, T. Chuman, H. Goto, K. Sakakibara, and M. Hirota., Combined Molecular Mechanics (MM2) and Molecular Orbital (AM1) Study of Periplanone-B and Analogues. Evaluation of Biological Activity from Electronic Properties and Geometries, J. Chem. Soc, Perkin Trans, 2, 1992, 811-818.
  • S. Tsuzuki, L. Schäfer, H. Goto, E. D. Jemmis, H. Hosoya, K. Siam, K. Tanabe, and E. Osawa., Investigation of Intramolecular Interactions in n-Alkanes. Cooperative Energy Increments Associated with GG and GTG' Sequences, J. Am. Chem. Soc, 1991, 113, 4665-4671.
  • N. Nakajima, T. Matsushima, O. Yonemitsu, and H. Goto., Stereoselective Total Synthesis of 16-Membered Macrolide Aglycons, Leuconolides and Maridonolides. Macrocyclic Stereocontrol Based on Conformational Analysis of the 16-Membered Macrolide Ring, Chem. Pharm. Bull, 1991, 39, 2819-2829.
  • K. Shimazaki, M. Mori, K. Okada, T. Chuman, H. Goto, E. Osawa, K. Sakakibara, and M. Hirota., Conformational Analysis of Periplanone Analogs by Molecular Mechanics Calculations, J. Chem. Ecol, 1991, 17, 779-788.
  • T. Chuman, K. Shimazaki, M. Mori, K. Okada, H. Goto, K. Sakakibara, and M. Hirota., Conformational Analysis of Serricornin: Application of Molecular Mechanics Calculations to Stereochemical Assignment of Serricornin, Sex Pheromone of Cigarette Beetle (Lasioderma serricorne F.), J. Chem. Ecol, 1990, 16, 2877-2888.
  • N. Nakajima, K. Uoto, T. Matsushima, O. Yonemitsu, H. Goto, and E. Osawa., Synthesis of 16-Membered Macrolide Aglycones, Carbonolide A, Leuconolides, and Maridonolides, via Carbonolide B Type Compounds by Virtue of Completely Stereoselective Epoxidation and Reduction Based on the Conformational Control of Macrolide Rings with Protecting Groups, J. Org. Chem, 1990, 55, 1129-1132.
  • H. Goto., Corner Flapping: A Simple and Fast Algorithm for Exhaustive Generation of Ring Conformations, J. Am. Chem. Soc, 1989, 111, 8950-8951.
  • E. Osawa, H. Goto, T. Oishi, Y. Otsuka, and T. Chuman., Application of Molecular Mechanics to Natural Product Chemistry, Pure & Appl. Chem, 1989, 61, 597-600

 

学会発表

  • H. Goto , T. Takahashi , Y. Takata , K. Ohta and U. Nagashima., CONFLEX: Conformational Behaviors of Polypeptides as Predicted by a Conformational Space Search, Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show (Nanotech 2003), San Francisco. 2003
  • E. Osawa, H. Goto and M. Yamato., An Efficient Algorithm for Finding Low-energy Conformations of chain molecules, M. Doyama, T. Suzuki, J. Kihara and R. Yamamoto, Eds., Computer Aided Innovation of New Materials II, Elservier Sci. Publ.: Amsterdam, 1993, p.845-848.
  • K. Simazaki, M. Mori, K. Okada, T. Chuman, H. Goto, E. Osawa, K. Sakakibara, M. Hirota., Combined Molecular Mechanics (MM2) and Molecular Orbital (AM1) Study of Periplanones and Their Analogs, M. Doyama, T. Suzuki, J. Kihara and R. Yamamoto, Eds., Computer Aided Innovation of New Materials II, Elservier SCI Publ.: Amsterdam, 1993, p.857-860.
  • E. Osawa and H. Goto., Fast Algorithm for Covering Conformational Space by Molecular Mechanics, M. Doyama, T. Suzuki, J. Kihara and R. Yamamoto, Eds., Computer Aided Innovation of New Materials, Elservier SCI Publ.: Amsterdam, 1991, p.411-416.

コンピュータプログラム

  • H. Goto, E. Osawa., CONFLEX2000 3, JCPE, P40.
  • H. Goto, E. Osawa., CONFLEX2000: Generation of Ring Conformers by Corner Flapping Algorithm, QCPE, #592; JCPE, P21.

 

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