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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.
- 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
- 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.
- 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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