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J-GLOBAL ID：200902228183184094   Reference number：07A0891782

Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

静電環境を伴うフラグメント分子軌道による蛋白質のab initio NMR化学シフト計算

Author (8)： GAO Qi (Dep. of Biomolecular Engineering, Tokyo Inst. of Technol., 4259 Nagatsuta, Midori-ku, Yokohama 226-8501, JPN) ,  YOKOJIMA Satoshi (Mitsubishi Chemical Group Sci. and Technol. Res. Center, Inc. and CREST-JST, 1000 Kamoshida-cho, Aoba-ku, Yokohama ...) ,  KOHNO Toshiyuki (Mitsubishi Kagaku Inst. of Life Sciences (MITILS), 11 Minamiooya, Machida, Tokyo 194-8511, JPN) ,  ISHIDA Toyokazu (National Inst. of Advanced Industrial Sci. and Technol. (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JPN) ,  FEDOROV Dmitri G. (National Inst. of Advanced Industrial Sci. and Technol. (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JPN) ,  KITAURA Kazuo (National Inst. of Advanced Industrial Sci. and Technol. (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JPN) ,  FUJIHIRA Masamichi (Dep. of Biomolecular Engineering, Tokyo Inst. of Technol., 4259 Nagatsuta, Midori-ku, Yokohama 226-8501, JPN) ,  NAKAMURA Shinichiro (Mitsubishi Chemical Group Sci. and Technol. Res. Center, Inc. and CREST-JST, 1000 Kamoshida-cho, Aoba-ku, Yokohama ...)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 445  Issue： 4-6  Page： 331-339  Publication year： Sep. 13, 2007 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： *Proteins ,...
Semi thesaurus term： *フラグメント分子軌道法

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JST classification (2)： NMR of organic compounds  (BM07044Q) ,  Molecular structure  (EB03020Y)

Terms in the title (7)： 環境 ,  フラグメント ,  分子軌道 ,  蛋白質 ,  NMR ,  化学シフト ,  計算