学術論文

学術論文2022年度

  1. K. Kawaguchi, S. Ito, H. Saito, H. Nagao, "Molecular dynamics study of lipid bilayer asymmetry induced by ion concentration gradient and electronic polarizability", Molecular Simulation, 2022, 1-7, 10.1080/08927022.2022.2025798.
  2. D. Fitrasari, M. S. Arwansyah, K. Kawaguchi, A. Purqon, Suprijadi, H. Nagao, "Theoretical Study of Dissociation Process of Plastocyanins by PaCS-MD Simulation", Journal of Physics: Conference Series, 2022, 2207, (1) 012021-012021, 10.1088/1742-6596/2207/1/012021.
  3. H. Jayyinunnisya, L. S. Solihat, K. Sugimori, K. Kawaguchi, H. Nagao, "Theoretical Study of Complex Aspirin and Hydroxypropyl-β-cyclodextrin in Solvent Phase", Journal of Physics: Conference Series, 2022, 2207, (1) 012022-012022, 10.1088/1742-6596/2207/1/012022.
  4. K. Kawaguchi, H. Nagao, H. Shindou, H. Noguchi, "Conformations of Three Types of Ultra-Long-Chain Fatty Acids in Multicomponent Lipid Bilayers", Journal of Physical Chemistry B, 2022, 126, (45) 9316-9324, 10.1021/acs.jpcb.2c06189.

学術論文2020年度

  1. K. Kawaguchi, K. M. Nakagawa, S. Nakagawa, H. Shindou, H. Nagao, H. Noguchi, "Conformation of ultra-long-chain fatty acid in lipid bilayer: Molecular dynamics study", The Journal of Chemical Physics, 2020, 153, (16) 165101-165101, 10.1063/5.0026030.

学術論文2019年度

  1. K. Kodama, M. S. Arwansyah, K. Kawaguchi, T. Matsui, H. Nagao, Y. Shigeta, "The Study of the Octanol-Water Partition Coefficient by the Computational Chemistry Method", Journal of Computer Chemistry, Japan, 2019, 18, (5) 241-243, 10.2477/jccj.2019-0047.
  2. K. Kawaguchi, M. S. Arwansyah, T. Kataoka, H. Nagao, "Theoretical study of conformational transition of CDK4 by association of cyclin D3", Molecular Physics, 2019, 117, (17) 2355-2361, 10.1080/00268976.2018.1563725.
  3. H. Saito, T. Morishita, T. Mizukami, K. Nishiyama, K. Kawaguchi, H. Nagao, "Free energy profiles of lipid translocation across pure POPC and POPC/CHOL bilayer: all-atom molecular dynamics study", Journal of Physics: Conf. Series, 2019, (1290) 012020, 10.1088/1742-6596/1290/1/012020.

学術論文2018年度

  1. H. Saito, T. Morishita, T. Mizukami, K. Nishiyama, K. Kawaguchi, H. Nagao, "Molecular dynamics study of binary POPC bilayers: molecular condensing effects on membrane structure and dynamics", IOP Conf. Series: Journal of Physics: Conf. Series 1136(1136) 012022-012022 (2018) [doi]
  2. I. Kurniawan, I. Kurniawan, K. Kawaguchi, M. Shoji, T. Matsui, Y. Shigeta, H. Nagao, "A theoretical study on redox potential and pKa of [2Fe-2S] cluster model from iron-sulfur proteins", Bulletin of the Chemical Society of Japan 91(9) 1451-1456 (2018)
  3. K. Kawaguchi, S. Nakagawa, I. Kurniawan, K. Kodama, M.S. Arwansyah, H. Nagao, "A coarse-grained model of the effective interaction for charged amino acid residues and its application to formation of GCN4-pLI tetramer", Molecular Physics 116(5-6) 649-657 (2018)
  4. S. Nakagawa, I. Kurniawan, K. Kodama, M.S. Arwansyah, K. Kawaguchi, H. Nagao, "Theoretical study on interaction of cytochrome f and plastocyanin complex by a simple coarse-grained model with molecular crowding effect", Molecular Physics 116(5-6) 666-677 (2018)

学術論文2017年度

  1. K. Kawaguchi, S. Nakagawa, I. Kurniawan, K. Kodama, M.S. Arwansyah, and H. Nagao, “A coarse-grained model of the effective interaction for charged amino acid residues and its application to formation of GCN4-pLI tetramer", Mol. Phys.116,649-657 (2018) [doi]
  2. S. Nakagawa, I. Kurniawan, K. Kodama, M.S. Arwansyah, K. Kawaguchi, H. Nagao, “Theoretical study on interaction of cytochrome f and plastocyanin complex by a simple coarse-grained model with molecular crowding effect", Mol. Phys.116,666-677 (2018) [doi]

学術論文2016年度

  1. K. Kawaguchi, S. Nakagawa, S. Kinoshita, M. Wada, H. Saito, and H. Nagao, “A simple coarse-grained model for interacting protein complex”, Mol. Phys.115,587-597 (2017) [doi]

学術論文2015年度

  1. K. Kawaguchi, H. Saito, and H. Nagao, “Decomposition analysis of free energy profile for Hsp90-ADP association”, Mol. Sim., 42 (2015) 896.
  2. M. Iwayama, I. Kurniawan, K. Kawaguchi, H. Saito, and H. Nagao, “A hybrid-type approach with MD and DFT calculations for evaluation of redox potential of molecules”, Mol. Sim., 41 (2015) 10.

学術論文2014年度

  1. K. Kawaguchi, H. Saito and H. Nagao, "Molecular Dynamics Study of Hsp90 and ADP: Hydrogen Bond Analysis for ADP Dissociation", JPS Conference Proceedings, 1, 012056, (2014). [doi]
  2. T. Miyakawa, R. Morikawa, M. Takasu, K. Sugimori, K. Kawaguchi, H. Saito, and H. Nagao, "Analysis of water molecules around GTP in Hras-GTP complex and GDP in Hras-GDP complex by molecular dynamics simulations", Mol. Phys., 112, 526-532, (2014). [doi]

学術論文2013年度

  1. K. Kawaguchi, H. Saito, S. Okazaki and H. Nagao, "Moolecular dynamics study on the free energy profile for dissociation of ADP from N-terminal domain of Hsp90", Chem. Phys. Lett., 588 , 226-230, (2013). [doi]
  2. T. Miyakawa, R. Morikawa, M. Takasu, K. Sugimori, K. Kawaguchi, H. Saito and H. Nagao, "Moolecular Dynamics Simulations of the Hras-GTP complex and the Hras-GDP complex", Int. J. Quant. Chem., 113 , 2333-2337, (2013). [doi]
続きはこちら

学術論文2012年度

  1. T. Mizukami, H. Saito, S. Kawamoto, T. Miyakawa, M. Iwayama, M. Takasu and H. Nagao, "Solvation Effect on the Structural Change of a Globular Protein: A Molecular Dynamics Study", Int. J. Quant. Chem., 112, 344-350, (2012).　 [doi]
  2. H. Saito, T. Mizukami, S. Kawamoto, T. Miyakawa, M. Iwayama, M. Takasu and H. Nagao, "Molecular Dynamics Studies of Lipid Bilayer With Gramicidin A: Effects of Gramicidin A on Membrane Structure and Hydrophobic Match", Int. J. Quant. Chem., 112, 161-170, (2012).　[doi]
続きはこちら

学術論文2011年度

  1. S. Kawamoto, M. Takasu, T. Miyakawa, R. Morikawa, T. Oda, S. Futaki and H. Nagao, "Inverted micelle formation of cell-penetrating peptide studied by coarse-grained simulation: Importance of attractive force between cell-penetrating peptides and lipid head group", J. Chem. Phys, 134, 095103-095108, (2011).　[doi]
  2. H. Saito and W. Shinoda, "Cholesterol Effect on Water Permeability through DPPC and PSM Lipid Bilayers: A Molecular Dynamics Study", J.Phys.Chem.B, 115, 15241-15250, (2011). [doi]

学術論文2010年度

  1. H. Saito, N. Matubayasi, K. Nishikawa and H. Nagao, "Hydration property of globular proteins: An analysis of solvation free energy by energy representation method", Chem. Phys. Lett., 497, 218-222, (2010).　[doi]
  2. Y. Hashimoto, Masako Takasu, Shuhei Kawamoto, Tatsuki Oda, Hidemi Nagao, T. Sakai and U. Chung "Structure and dynamics of tetra-PEG gel by Brownian dynamics", Trans. Mat. Res. Soc. Japan, 35, 547-553, (2010).
続きはこちら

学術論文2009年度

  1. T. Ohta, Y. Hagiwara, J. Kang, K. Nishikawa, T. Yamamoto, H. Nagao and M. Tateno, "Evaluation of Electronic and Geometrical Properties of the Blue Copper Site in Fully Solvated Azurin by QM/MM Hybrid Calculations Using a New Interface Program Connecting QM and MM Engines", J. Comput. Theor. Nanosci, 6, 2648-2655, (2009).　[doi]
  2. P. Acep, T. Yamamoto, K. Nishikawa, H. Nagao and K. Nishikawa, "Effects of Salty Water and Temperature on Shape Fluctuations of a Few Correlated Phospholipids", Prog. Theor. Phys. Supplement, 178, 187-192, (2009).　[doi]
続きはこちら

学術論文2008年度

  1. T.V.B. Phung, K. Nishikawa and H. Nagao, "Theoretical Studies on Stable Structure and Noncollinear Magnetism of Aluminum Clusters", AIP Conference Proceedings, 1046, 64-67, (2008).　[doi]
  2. A. Purqon, A. Sugiyama, H. Nagao, M. Takasu and K. Nishikawa, "Geometrical Classification of Spagetti-Like Nanoclusters", AIP Conference Proceedings, 982, 331-336, (2008).　[doi]
続きはこちら

学術論文2007年度

  1. T. Oda, K. Sugimori, H. nagao, I. Hamada, S. Kagayama, M. Geshi, H. Nagara, K. Kusakabe and N. Suzuki, "Oxygen at high pressures: a theoretical approach to monoatomic phases", J. Phys.: Condents. Matter, 19, 365211, (2007).　[doi]
  2. A. Purqon, A. Sugiyama, H. Nagao and K. Nishikawa, "Aperture, symmetry, isotropy, and compactness analysis and their correlation in spaghetti-like nanostructure dynamics", Chem. Phys. Lett, 443, 356-363, (2007).　[doi]
続きはこちら

学術論文2006年度

  1. D.H. Chi, N.T. Cuong, N.A. Tuan, Y-T. Kim, H.T. Bao, T. Mitani, T. Ozaki and H. Nagao, "Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube", Chem. Phys. Lett, 432 ,213-217, (2006).　[doi]
  2. A. Sugiyama, Y Takamatsu, K. Nishikawa, H. Nagao and K. Nishikawa, "Docking Stability and Electronic Structure of Azurin-Cytochrome c551 Complex System", Int. J. Quant. Chem, 106, 3071-3078, (2006).　[doi]
続きはこちら

学術論文2005年度

  1. T. Ito, K. Sugimori, H. Nagao and K. Nishikawa, "Laser control of singlet-triplet transition in molecules by light-induced potentials", Proceedings of Regional Symposium on Chemical Engineering 2005, 131-135, (2005).
  2. H. Nagao and H. Kawabe, "Theoretical Studies on Effective Interactions in Two-Band System", Int. J. Quant. Chem, 105, 571-579, (2005).　[doi]
続きはこちら

学術論文2004年度

  1. H. Nagao, "Theoretical Studies on Many-Band Effects in Superconductivity and Magnetism", Int. J. Quant. Chem, 100, 867-876, (2004).　[doi]
  2. T. Ito, T. Yoshimoto, Y. Ohta, H. Kawabe, H. Nagao and K. Nishikawa, "Formulation and Numerical Approach to Molecular Systems by the Green Function Method without Born-Oppenheimer AApproximation II: Nucleus-Electron Correlation", Int. J. Quant. Chem, 100, 918-926, (2004).　[doi]
続きはこちら

学術論文2003年度

  1. K. Yamaguchi, T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa, H. Nagao, T. Ohsaku and R. Takeda, "Theoretical studies of molecule-based magnetic conductors", Polyhedron, 22, 2077-2090, (2003).　[doi]
  2. Y. Yamaguchi , M, Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, D. yamaki, M, Nishino, Y. Shigeta, Y. Kitagawa, Y. Takano, M. Takahara and R. Takeda, "Spin and Pseudo Spins in Theoretical Chemistry. A Unified View for Superposed and Entangled Quantum Systems", B. Kor. Chem. Soc., 24, 864-880, (2003).　[doi]
続きはこちら

学術論文2002年度

  1. K. Nishikawa, Y. Ohta, T. Yoshimoto, T. Saito, K. Nishi and H. Nagao, "Laser control of proton motion in malonaldehyde molecule", J. Mol. Struct., 615, 13-22, (2002).　[doi]
  2. H. Nagao, S.P. Kruchinin, A.M. Yaremko and K. Yamaguchi, "MULTIBAND SUPERCONDUCTIVITY", Int. J. Mod. Phys B., 16, 3419-3428, (2002).　[doi]
続きはこちら

学術論文2001年度

  1. K. Kinugawa, H. Nagao and K. Ohta, "A semiclassical approach to the dynamics of many-body Bose/Fermi systems by the path integral centroid molecular dynamics", J. Chem. Phys, 114, 1454-1466, (2001).　[doi]
  2. K. Kinugawa, H. Nagao and K. Ohta, "A path integral centroid molecular dynamcis method for Bose and Fermi statistics", J. Mol. Liq, 90, 11-20, (2001). 　[doi]
続きはこちら

学術論文2000年度

  1. T. Soda, Y. Kitagawa, T. Onishi, Y. Takano, Y. Shigeta, H. Nagao, Y. Yoshioka and K. Yamaguchi, "Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex: comparision of broken-symmetry approaches", Chem. Phys. Lett, 319, 223-230, (2000).　[doi]
  2. H. Nagao, M. Nishino, Y. Shigeta, T. Soda, Y. Kitagawa, T. Onishi, Y. Yoshioka and K. Yamaguchi, "Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters", Coordination Chemistry Review, 198, 265-295, (2000).　[doi]
続きはこちら

学術論文1999年度

  1. S. Yamada, M. Nakano, H. Nagao, and K.Yamaguchi, "Electron Correlation and Structure Dependecies of the Second Hyperpolarizability of Ethylene", Int. J. Quant. Chem, 71, 177-184, (1999).　[doi]
  2. M. Nakano, S. Yamada, H. Nagao, and K. Yamaguchi, "Numerical Coupled Liouville Approach: Application to Second Hyperpolarizability of Molecular Aggregate", Int. J. Quant. Chem, 71, 295-306, (1999).　[doi]
続きはこちら

学術論文1998年度

  1. Y. Shigeta, Y. Ozaki, K. Kodama, H. Nagao, H. Kawabe, and K. Nishikawa, "Nonadiabatic Molecular Theory and its Application. II. Water Molecule", Int. J. Quant. Chem, 69, 629-637, (1998).　[doi]
  2. Y. Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao, and K. Yamaguchi, "Density Functional Theory Without the Born-Oppenheimer Approximation and its Application", Int. J. Quant. Chem., 70, 659-669, (1998).　[doi]
続きはこちら

学術論文1997年度

  1. M. Nakano, H. Nagao, and K. Yamaguchi, "Many-electron hyperpolarizability density analysis: Application to the dissociation process of one-dimensional H2s", Phys. Rev. A, 55, 1503-1513, (1997).　[doi]
  2. H. Nagao, M. Nakano, S. Yamada, K. Ohta, and K. Yamaguchi, "Theoretical study on the second hyperpolarizability of H3+ system by path integral method", Synthetic Metals, 85, 1159-1160, (1997).　[doi]
続きはこちら

学術論文1996年度

  1. M. Nakano, Y. Matsuzaki, H. Nagao, S. Yamada, I. Shigemoto, and K. Yamaguchi, "Damping wave packet approach: a calculation method of nonperturbative nonlinear optical susceptibilities including effects of nuclear motion at finite temperatures", Chem. Phys. Lett., 258, 307-315, (1996).　[doi]
  2. H. Nagao, H. Kawabe, T. Kawakami, M. Okumura, W. Mori, K. Nishikawa, and K. Yamaguchi, "Calculation of Magnetization by Path Integral Method I", Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 286, 171-176, (1996).　[doi]
続きはこちら

学会受賞

2018年度

  • 学生発表賞 Isman Kurniwan, Kazutomo Kawaguchi, Mitsuo Shoji, Toru Matsui, Yasuteru Shigeta, Hidemi Nagao "Theoretical Study on the Contribution of Spin Structure of Rebox Potential of [2Fe-2S] Core Cluster from Iron-Sulfur Proteins" 第56回日本生物物理学会年会

    • 著書

    • MODERN ASPECTS OF SUPERCONDUCTIVITY Theory of Superconductivity by Sergei Kruchinin (Bogolyubov Institute for Theoretical Physics, Kiev, Ukraine), Hidemi Nagao (Kanazawa University, Japan), & Shigeyuki Aono (Kanazawa University, Japan) ,world scientific, (2010).
    • 長尾秀実　共著;
      「物性量子化学入門」　山口兆、岡泰規、中野雅由、長尾秀実、奥村充孝　編、 第７章　高温および分子性超伝導　 第１２章　磁場や光により誘起される物性発現　 第１３章　分子素子および生体分子素子　担当、講談社サイエンティフィク、2004年10月1日
    • 長尾秀実　共著;
      「物理化学実験法」第四版　千原秀昭、徂徠道夫　編、 第二章　可視紫外吸収スペクトル　担当、東京化学同人、2000年9月1日

    総説
    • 川上貴資、北河康隆、山木大輔、山口兆、長尾秀実;
      　「固体物理」誌上セミナー 　「分子磁性の理論（その１６：最終回） BECからBCSへのクロスオーバーと高温超伝導発現機構」 　Vol.41 No.3 (2006) 157-169.
    • S. P. Kruchinin and H. Nagao
      "1.4 Multi-Gap Superconductivity in MgB2" ERICE 2003 proceedings, Springer, NATO Science Series II: Mathematics, Physics and Chemistry -Vol.214 Dordrecht/Boston/London "Symmetry and Heterogeneity in High Temperature Superconductors", (Edited by A. Bianconi) Kluwer Academic Publishers 65-76, (2006).
    • 井戸健敬、齋藤大明、川辺弘之、下村有子;
      　"色覚バリアフリー機器を実現するための色変換アルゴリズム"　J.SOPE Japan, 16, 83-88, (2004).
    • H. Nagao, S. P. Kruchinin, K. Yamaguchi
      "Multizone superconductivity" Models and Methods of High-Tc Superconductivity -Some Frontal Aspects- Volume 1 Volume 241 in Horizons in World Physics edited by J. K. Srivastava, S. M. Rao Chapter 6, (2003)
    • H. Nagao
      "Chapter 4. Structure and Dynamics of Manganese Oxide Clusters and Related Systems", P137-160. Organometallic Conjugation -Structures, Reactions and Functions of d-d and d-\pi Conjugated Systems-, (ed. A. Nakamura, N. Ueyama and K. Yamaguchi) KODANSHA Springer, (2002)
    • H. Nagao, A. M. Yaremko, S. P. Kruchinin, K. Yamaguchi
      "Many-band effects in Superconductivity" NATO Science Series, II Mathematics, Physics and Chemistry -Vol.67 "New Trends in Superconductivity", (Edited by J.F.Annett and S.P.Kruchinin) Kluwer Academic Publishers , 155-165, (2002).
    • A. M. Yaremko, E. V. Mozdor, H. Nagao, S. P. Kruchinin
      "Two-particle Green function in the theory of superconductivity of HTSC and C60 crystals" NATO Science Series, II Mathematics, Physics and Chemistry -Vol.67 "New Trends in Superconductivity", (Edited by J.F. Annett and S.P. Kruchinin) Kluwer Academic Publishers , 329-339, (2002).
    • 川上貴資、山口兆、長尾秀実;
      　「固体物理」＜相関電子系の物質設計＞特集号 　「強電子相関系への量子化学的アプローチ」, Vol.36, No.10, 665-678, (2001).

    特許

    • 量子演算素子および量子演算器　 福見俊夫・長尾秀実・太田浩二・鎌田賢司　 出願日1997年3月7日、特願平9-70513、公開日1998年9月25日、特開平10-254569