Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method von Otsuka, Takao, Okimoto, Noriaki, Taiji, Makoto

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Molecular Dynamics Study of Conformational Changes of Tankyrase 2 Binding Subsites upon Ligand Binding von Hirano, Yoshinori, Okimoto, Noriaki, Fujita, Shigeo, Taiji, Makoto

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An efficient computational method for calculating ligand binding affinities von Suenaga, Atsushi, Okimoto, Noriaki, Hirano, Yoshinori, Fukui, Kazuhiko

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High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations von Okimoto, Noriaki, Futatsugi, Noriyuki, Fuji, Hideyoshi, Suenaga, Atsushi, Morimoto, Gentaro, Yanai, Ryoko, Ohno, Yousuke, Narumi, Tetsu, Taiji, Makoto

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Quantum chemical analysis of reaction indices and reaction path for drug molecules von Otsuka, Takao, Okimoto, Noriaki, Saito, Hiroaki, Taiji, Makoto

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Molecular Mechanisms of How Mercury Inhibits Water Permeation through Aquaporin-1: Understanding by Molecular Dynamics Simulation von Hirano, Yoshinori, Okimoto, Noriaki, Kadohira, Ikuko, Suematsu, Makoto, Yasuoka, Kenji, Yasui, Masato

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Theoretical insights into the DNA repair function of Arabidopsis thaliana cryptochrome-DASH von Sato, Ryuma, Mori, Yoshiharu, Matsui, Risa, Okimoto, Noriaki, Yamamoto, Junpei, Taiji, Makoto

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A leukotriene C4 synthase inhibitor with the backbone of 5-(5-methylene-4-oxo-4,5-dihydrothiazol-2-ylamino) isophthalic acid von Ago, Hideo, Okimoto, Noriaki, Kanaoka, Yoshihide, Morimoto, Gentaro, Ukita, Yoko, Saino, Hiromichi, Taiji, Makoto, Miyano, Masashi

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Prediction of the Structure of Complexes Comprised of Proteins and Glycosaminoglycans Using Docking Simulation and Cluster Analysis von Takaoka, Tsubasa, Mori, Kenichi, Okimoto, Noriaki, Neya, Saburo, Hoshino, Tyuji

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Theoretical Studies of the ATP Hydrolysis Mechanism of Myosin von Okimoto, Noriaki, Yamanaka, Kazunori, Ueno, Junko, Hata, Masayuki, Hoshino, Tyuji, Tsuda, Minoru

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The luciferase-based in vivo protein–protein interaction assay revealed that CHK1 promotes PP2A and PME-1 interaction von Ando, Sana, Tanaka, Keiko, Matsumoto, Maharu, Oyama, Yuki, Tomabechi, Yuri, Yamagata, Atsushi, Shirouzu, Mikako, Nakagawa, Reiko, Okimoto, Noriaki, Taiji, Makoto, Sato, Koichi, Ohama, Takashi

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Novel Mechanism of Interaction of p85 Subunit of Phosphatidylinositol 3-Kinase and ErbB3 Receptor-derived Phosphotyrosyl Peptides von Suenaga, Atsushi, Takada, Naoki, Hatakeyama, Mariko, Ichikawa, Mio, Yu, Xiaomei, Tomii, Kentaro, Okimoto, Noriaki, Futatsugi, Noriyuki, Narumi, Tetsu, Shirouzu, Mikako, Yokoyama, Shigeyuki, Konagaya, Akihiko, Taiji, Makoto

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All-Atom Molecular Dynamics Simulations of Entire Virus Capsid Reveal the Role of Ion Distribution in Capsid’s Stability von Tarasova, Elvira, Farafonov, Vladimir, Khayat, Reza, Okimoto, Noriaki, Komatsu, Teruhisa S, Taiji, Makoto, Nerukh, Dmitry

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1P043 Computational design of short peptide inhibitors of protein-protein interactions in intracellular signaling mediated by CRK-SH2(01B. Protein:Structure & Function,Poster) von Yamagishi, Junya, Okimoto, Noriaki, Kasai, Takuma, Suenaga, Atsushi, Okada, Mariko, Imamoto, Akira, Taiji, Makoto

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Cooperative Motions of Protein and Hydration Water Molecules:  Molecular Dynamics Study of Scytalone Dehydratase von Okimoto, Noriaki, Nakamura, Takashi, Suenaga, Atsushi, Futatsugi, Noriyuki, Hirano, Yoshinori, Yamaguchi, Isamu, Ebisuzaki, Toshikazu

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Ligand Diffusion on Protein Surface Observed in Molecular Dynamics Simulation von Nerukh, Dmitry, Okimoto, Noriaki, Suenaga, Atsushi, Taiji, Makoto

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Hydrolysis Mechanism of the Phenylalanine−Proline Peptide Bond Specific to HIV-1 Protease:  Investigation by the ab Initio Molecular Orbital Method von Okimoto, Noriaki, Tsukui, Toshiyuki, Hata, Masayuki, Hoshino, Tyuji, Tsuda, Minoru

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2PT140 Computational design of small peptide inhibotrs of protein-protein interactions in intracellular signaling(The 50th Annual Meeting of the Biophysical Society of Japan) von Yamagishi, Junya, Okimoto, Noriaki, Kasai, Takuma, Okada, Mariko, Imamoto, Akira, Taiji, Makoto

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Tyr-317 Phosphorylation Increases Shc Structural Rigidity and Reduces Coupling of Domain Motions Remote from the Phosphorylation Site as Revealed by Molecular Dynamics Simulations von Suenaga, Atsushi, Kiyatkin, Anatoly B., Hatakeyama, Mariko, Futatsugi, Noriyuki, Okimoto, Noriaki, Hirano, Yoshinori, Narumi, Tetsu, Kawai, Atsushi, Susukita, Ryutaro, Koishi, Takahiro, Furusawa, Hideaki, Yasuoka, Kenji, Takada, Naoki, Ohno, Yousuke, Taiji, Makoto, Ebisuzaki, Toshikazu, Hoek, Jan B., Konagaya, Akihiko, Kholodenko, Boris N.

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2P297 Computer-Aided Peptide Design : Application to biomolecules(The 48th Annual Meeting of the Biophysical Society of Japan) von Okimoto, Noriaki, Yamagishi, Junya, Suenaga, Atsushi, Okada, Mariko, Hoshino, Tyuji, Taiji, Makoto

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