1991 Fiscal Year Annual Research Report

数千程度の分子量を有する分子の構造解析に関する研究

Research Project

Project/Area Number	01303013
Research Institution	Shimane University
Principal Investigator	藤原隆二島根大学, 理学部, 教授 (10028847)
Co-Investigator(Kenkyū-buntansha)	安岡則武姫路工業大学, 理学部, 教授 (40029054) 大澤映二豊橋技術科学大学, 工学部, 教授 (40001763) 大橋裕二東京工業大学, 理学部, 教授 (40016118) 岩崎不二子電気通信大学, 電気通信学部, 教授 (10017329) 芦田玉一名古屋大学, 工学部, 教授 (10029936)
Keywords	中分子のX線構造解析 / X線解析法 / 結晶構造解析 / 分子力学計算 / 分子動力学計算 / 分子置換法 / ベクトルサ-チ法 / 乱れのある構造
Research Abstract	結晶の分子力学計算プログラムの開発と平行して規則性のない分子集合体である液体, 溶液の計算方法を検討した(大澤)。生体内活性物質の構造を有するリガンド分子をコンピュ-タに自動構築させる方法論を考察し, そのためのプログラムを開発した(板井)。エリスロンBとリゾチ-ムとの複合体結晶を作成, 構造解析を行い誘起円偏向二色性発現と分子構造との関連を考察した(岩崎)。コバロキシム錯体の結晶相ラセミ化反応で反応基周りの反応空間と反応速度間の関係を解明した(大橋)オリゴヌクレオチドのX線構造解析のための三次元モデル構築方法の開発・検討をした(藤井)。オピオイドペプチドの立体コンフォメ-ションをNMR測定デ-タからROESY法により決定した(石田)。分子置換法によりチトクロムC_3, ルブレドキシンの構造を決定した(安岡)ピ-ナッツより抽出されるプロテア-ゼ・インヒビタ-のうち, 分子量が6900, アミノ酸残基63のタンパク質, BーIのX線結晶解析をした(芦田)。毒素原性大腸菌由来の耐熱性エンテロトキシンの13位をグリシンに置換したペプチドの立体構造をX線解析し, 毒性に及ぼす測鎖の影響を立体構造から検討した(畑)。ペプチドシ-クエンス中に取り込まれたαーアミノイソ酪酸の割合と配列の仕方がらせん構造に及ぼす影響を結晶構造解析結果から検討した(奥山)。 α, β, 及びγーシクロデキストリンとフェロセンとの包接体を結晶化しその構造を解明した。更にシクロイヌロヘキサオ-スの構造を明らかにした(樋口)。銅蛋白質の一種シュ-ドアズリンの構造を分子置換法により決定した(甲斐)。構造に乱れのある化合物の立体構造を決定するために力場計算の利用法を検討した(伊藤)。 α, β及びγーシクロデキストリンの結晶水の熱測定をした(高木)。分子量3174, C_<100>H_<239>N_3O_<117>の構造決定を直接法とパタ-ソン法で検討した(藤原)。

Research Products
(23 results)

All Other

All Publications (23 results)

[Publications] Takaji FUJIMURA: "Crystal and Molecular Structure of Hostーguest Molecular Complex between βーCyclodextrin and 3,4ーXylidine" J.Inclusion Phenomena, in preparation. (1992)
[Publications] Kenji OKUYAMA: "Molecular and Crystal Structure of AibーContaining Oligopeptides BocーLeu_4ーAibーLeu_4ーOBzl and Bocー(Leu_4ーAib)_2ーOBzl" Biopolymers. 31. 975-985 (1991)
[Publications] Fujiko IWASAKI: "Absolute Structure of (ー)ー(S,S)ー1ーPhenylethyl 2ーPyridyl Sulfoxide and (ー)ー(R)ー1ーMethy^^Slー2^^Cー(1ーphenylethyl)pyridinium Perchlorate" Acta Crystallographica. C47. 2402-2406 (1991)
[Publications] Fujiko IWASAKI: "Structure of 1,5ーDiselonoiabicyclo[3.3.0]octane Bis(tetrafluoroborate) Acetonitrile Solvate" Acta Crystallographica. C47. 1463-1466 (1991)
[Publications] Yasuko T.OSANO: "Optical enrichment of a racemic chiral crystal by Xーray irradiation" Nature. 352. 510-512 (1991)
[Publications] Takatoshi KAWAI: "Active Conformation of a Tumor Promoter,Teleocidin A Molecular Dynamics Study" J.Med.Chem., in press. (1992)
[Publications] K.YAMAGUCHI: "Aromatic Architecture. Use of the NーMethylamide Structure as a Molecular Splint" J.Amer.Chem.Soc.113. 5474-5475 (1991)
[Publications] Masanobu TSUCHIMOTO: "Xーray Structural Studies of Green and Brown Crystals of trans [CoCl_2(N_48)]X(N_48=1,4,7,10ーTetraazacyclopentadecane.X=No_3 ^^ー,BF_4 ^^ー,and ClO_4 ^^ー)" Bull.Chem.Soc.Jpn.63. 785-791 (1990)
[Publications] Z.Slanina: "Cn carbon clusters (n=4ー6,60,70): interesting cases of computation/observation comparisons" Z.Phys.DーAtoms,Molecules and Clusters. 19. 431-433 (1991)
[Publications] Hiroshi OZAKI: "Molecular Structure of the Toxic Damain of Heatーstable Enterotoxin Produced by a Pathogenic Strain of Escherichia coli" J.Biol.Chem.266. 5934-5941 (1991)
[Publications] Yoshihiko ODAGIRI: "XーRay Structure of the αーCyclodextrin Ferrocene(2:1) Compound" J.Chem.Soc.Perkin Transactions. 1. 1230-1231 (1990)
[Publications] Masami SAWADA: "Crystal Structure of Cycloinulohexaose" Chemistry Letters. 1990. 2011-2014 (1990)
[Publications] Tsuyoshi INOUE: "Preliminary Crystallographic Study of a Pseudoazurin from Methylotrophic Bacterium.Methylobacterium extorquens AM1" J.Mol.Biol.218. 19-20 (1991)
[Publications] Satoshi FUJII: "Molecular structure of extraordinaly stable RNA:Molel building and Xーray analysis" Nucleic Acids Research. S23. 181-182 (1992)
[Publications] Mitsunobu DOI: "Molecular Conformation of Swinholide A,a Potent Cytotoxic Dimeric Macrolide from the Okinawan Marine Sponge Theonella swinhoei: Xーray Crystal Structure of Its Diketone Derivativos" J.Org.Chem.56. 3629-3632 (1991)
[Publications] Sadao TAKAGI: "Enthalpy and entropy change on molecular inclusion of 1,3ーbutanediol into αー and βーcyclodextrin cavities in aqueous solutions" Thermochimica Acta. 183. 289-297 (1991)
[Publications] Sadao TAKAGI: "Tight inclusionーcomplex formation with negative entropy change by 1ーhexanol molecules into αーcyclodextrin cavities in aqueous solusion" Chemistry Express. 6. 93-96 (1991)
[Publications] Yukio MORIMOTO: "Effects of Amino Acid Substitution on Three Dimensional Structure: An XーRay Analysis of Cytochrome c3 from Desulfovibrio vulgaris Hildenborough at 2 A Resolution" J.Biochem.110. 532-540 (1991)
[Publications] Akiko ITAI: "Rational Approaches to Drug Design Based on DrugーReceptor Interactions"QSAR;New Developement and Applications"" Elsevier Science Publishers,Amsterdam, (1992)
[Publications] Yuji Ohashi: "実験化学講座 10.回折" 丸善, (1992)
[Publications] Eiji OSAWA: ""Advanced Molecular Conversion"ー"Modification of Multiparametric Karplus Equation"" MYU(Tokyo), (1991)
[Publications] Atsuo SUZUKI: "Structure of BowmanーBirk Protease Inhibitor and Its Complex with Trypsin.in"Molekular Conformation and Biological Interactions"Edited by P.Balaram and S.Ramaseshan" Indian Academy of Sciences Bangalore, (1992)
[Publications] Sadao TAKAGI: "実験化学講座 4 熱・圧力" 丸善, (1992)

1991 Fiscal Year Annual Research Report

数千程度の分子量を有する分子の構造解析に関する研究

Principal Investigator

藤原 隆二 島根大学, 理学部, 教授 (10028847)

Research Products

[Publications] Takaji FUJIMURA: "Crystal and Molecular Structure of Hostーguest Molecular Complex between βーCyclodextrin and 3,4ーXylidine" J.Inclusion Phenomena, in preparation. (1992)

[Publications] Kenji OKUYAMA: "Molecular and Crystal Structure of AibーContaining Oligopeptides BocーLeu_4ーAibーLeu_4ーOBzl and Bocー(Leu_4ーAib)_2ーOBzl" Biopolymers. 31. 975-985 (1991)

[Publications] Fujiko IWASAKI: "Absolute Structure of (ー)ー(S,S)ー1ーPhenylethyl 2ーPyridyl Sulfoxide and (ー)ー(R)ー1ーMethy^^Slー2^^Cー(1ーphenylethyl)pyridinium Perchlorate" Acta Crystallographica. C47. 2402-2406 (1991)

[Publications] Fujiko IWASAKI: "Structure of 1,5ーDiselonoiabicyclo[3.3.0]octane Bis(tetrafluoroborate) Acetonitrile Solvate" Acta Crystallographica. C47. 1463-1466 (1991)

[Publications] Yasuko T.OSANO: "Optical enrichment of a racemic chiral crystal by Xーray irradiation" Nature. 352. 510-512 (1991)

[Publications] Takatoshi KAWAI: "Active Conformation of a Tumor Promoter,Teleocidin A Molecular Dynamics Study" J.Med.Chem., in press. (1992)

[Publications] K.YAMAGUCHI: "Aromatic Architecture. Use of the NーMethylamide Structure as a Molecular Splint" J.Amer.Chem.Soc.113. 5474-5475 (1991)

[Publications] Masanobu TSUCHIMOTO: "Xーray Structural Studies of Green and Brown Crystals of trans [CoCl_2(N_48)]X(N_48=1,4,7,10ーTetraazacyclopentadecane.X=No_3 ^^ー,BF_4 ^^ー,and ClO_4 ^^ー)" Bull.Chem.Soc.Jpn.63. 785-791 (1990)

[Publications] Z.Slanina: "Cn carbon clusters (n=4ー6,60,70): interesting cases of computation/observation comparisons" Z.Phys.DーAtoms,Molecules and Clusters. 19. 431-433 (1991)

[Publications] Hiroshi OZAKI: "Molecular Structure of the Toxic Damain of Heatーstable Enterotoxin Produced by a Pathogenic Strain of Escherichia coli" J.Biol.Chem.266. 5934-5941 (1991)

[Publications] Yoshihiko ODAGIRI: "XーRay Structure of the αーCyclodextrin Ferrocene(2:1) Compound" J.Chem.Soc.Perkin Transactions. 1. 1230-1231 (1990)

[Publications] Masami SAWADA: "Crystal Structure of Cycloinulohexaose" Chemistry Letters. 1990. 2011-2014 (1990)

[Publications] Tsuyoshi INOUE: "Preliminary Crystallographic Study of a Pseudoazurin from Methylotrophic Bacterium.Methylobacterium extorquens AM1" J.Mol.Biol.218. 19-20 (1991)

[Publications] Satoshi FUJII: "Molecular structure of extraordinaly stable RNA:Molel building and Xーray analysis" Nucleic Acids Research. S23. 181-182 (1992)

[Publications] Mitsunobu DOI: "Molecular Conformation of Swinholide A,a Potent Cytotoxic Dimeric Macrolide from the Okinawan Marine Sponge Theonella swinhoei: Xーray Crystal Structure of Its Diketone Derivativos" J.Org.Chem.56. 3629-3632 (1991)

[Publications] Sadao TAKAGI: "Enthalpy and entropy change on molecular inclusion of 1,3ーbutanediol into αー and βーcyclodextrin cavities in aqueous solutions" Thermochimica Acta. 183. 289-297 (1991)

[Publications] Sadao TAKAGI: "Tight inclusionーcomplex formation with negative entropy change by 1ーhexanol molecules into αーcyclodextrin cavities in aqueous solusion" Chemistry Express. 6. 93-96 (1991)

[Publications] Yukio MORIMOTO: "Effects of Amino Acid Substitution on Three Dimensional Structure: An XーRay Analysis of Cytochrome c3 from Desulfovibrio vulgaris Hildenborough at 2 A Resolution" J.Biochem.110. 532-540 (1991)

[Publications] Akiko ITAI: "Rational Approaches to Drug Design Based on DrugーReceptor Interactions"QSAR;New Developement and Applications"" Elsevier Science Publishers,Amsterdam, (1992)

[Publications] Yuji Ohashi: "実験化学講座 10.回折" 丸善, (1992)

[Publications] Eiji OSAWA: ""Advanced Molecular Conversion"ー"Modification of Multiparametric Karplus Equation"" MYU(Tokyo), (1991)

[Publications] Atsuo SUZUKI: "Structure of BowmanーBirk Protease Inhibitor and Its Complex with Trypsin.in"Molekular Conformation and Biological Interactions"Edited by P.Balaram and S.Ramaseshan" Indian Academy of Sciences Bangalore, (1992)

[Publications] Sadao TAKAGI: "実験化学講座 4 熱・圧力" 丸善, (1992)

藤原隆二島根大学, 理学部, 教授 (10028847)