発表リスト　(2015)


  1. ○庄司光男、宇宙空間におけるアミノ酸生成反応についての理論的研究,第３回キラル研究会, 京都大学,口頭発表,2015/11/28.

    2. 第53回生物物理学会@金沢大学　2015/9/13-15
  2. ○Megumi Kayanuma, Mitsuo Shoji, Yasuteru Shigeta,A QM/MM study of catalytic mechanism of nitrile hydratase, The 53rd Annual Meeting of the BSJ, oral,2015/9/13.
  3. ○庄司光男、 光化学系IIの酸素発生中心の電子状態,総会シンポジウム、第53回生物物理学会,口頭（招待）、2015/9/14.
  4. ○Mitsuo Shoji, Yuzuru Ujiie, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi, Theoretical elucidation on the molecular mechanism of product assited catalysis of threonine synthase, The 53rd Annual Meeting of the BSJ, oral,2015/9/14.

  5. ○庄司光男、磯部寛、山口兆,重田育照、鷹野優, 光化学系II酸素発生中心のS2->S3状態変化についての理論的解明,3D active site, 第２回成果報告会、筑波山京成ホテル、口頭+Poster,2015/9/4-5.

  6. ○Mitsuo Shoji, Yuzuru Ujiie, Ryuhei Harada, Megumi Kayanuma, Yasuteru Shigeta, Takeshi Murakawa, Hideyuki Hayashi, Molecular dynamics study on the key catalytic intermediates of threonine synthase, 29th Annual Symposium of the Protein Society, Balcelona, poster, 2015/7/22-25.

  7. ○Mitsuo Shoji,Hiroshi Isobe, Kizashi Yamaguchi, QM/MM study on the possible reactions of Photosystem II oxygen evolving complex in the S2 to S3 transition, 3rd AWEST, Awaji, oral, 2015/6/14-15.

  8. ○Mitsuo Shoji,QM/MM Study on the Reaction Mechanism of Assimilatory Nitrite Reductase (aNiR), Metals in Biology in Wako, poster+2 min's talk), 2015/6/16-17.

  9. ○庄司光男、栢沼愛、重田教育照、長友重紀、長井雅子,ヘム蛋白の特異的円二色性(Soret帯CD)についての理論的解明、蛋白質科学会,2015/6/24-26.

    10. 第１８回理論化学討論会２０１５@大阪大学　2015/5/20-22
  10. 張致遠、原田隆平、栢沼愛、庄司光男、○重田育照, 主成分解析に基づくエントロピー計算に関する一考察, 口頭.
  11. ○庄司光男, 栢沼愛, 梅田宏明, 重田育照, 分割統治法を用いた初期電子密度行列の構築, ポスター.
  12. ○栢沼愛 ,庄司光男, 重田育照, ニトリル水和酵素の触媒機構に関する理論的研究, ポスター.



発表論文


  1. H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi, Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II, Inorg. Chem., 55(2) 502-511 (2016), doi:10.1021/acs.inorgchem.5b02471.

  2. M.Shoji, H.Isobe, T.Nakajima, K.Yamaguchi, Full Geometry Optimizations of the CaMn4O4 Model Cluster for the Oxygen Evolving Complex of Photosystem II, Chem. Phys. Lett., 640, 23-30 (2015), doi:10.1016/j.cplett.2015.10.006.

  3. M.Shoji, H.Isobe, K.Yamaguchi, QM/MM Study of the S2 to S3 Transition Reaction in the Oxygen-Evolving Complex of Photosystem II, Chem. Phys. Lett., 636, 172-179 (2015), doi:10.1016/j.cplett.2015.07.039.

  4. M.Shoji, M.Kayanuma, H.Umeda, Y.Shigeta, Performance of the divide-and-conquer approach used as an initial guess, Chem. Phys. Lett., 634, 181-187 (2015), doi:10.1016/j.cplett.2015.06.011.

  5. K.Hanaoka, W.Tanaka, M.Kayanuma, M.Shoji, A QM/MM study of the 5'-AMP DNA hydrolysis of aprataxin, Chem. Phys. Lett., 631-632, 16-20 (2015), doi:10.1016/j.cplett.2015.04.053.

  6. M.Shoji, H.Isobe, S.Yamanaka, M.Suga, F.Akita, J.-R.Shen, K.Yamaguchi, On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II, Chem. Phys. Lett., 627(1), 44-52 (2015), doi:10.1016/j.cplett.2015.03.033.

  7. M.Shoji, H.Isobe, S.Yamanaka, M.Suga, F.Akita, J.-R.Shen, K.Yamaguchi, Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II, Chem. Phys. Lett., 623(2), 1-7 (2015), doi:10.1016/j.cplett.2015.01.030.

  8. M.Kayanuma, K.Hanaoka, M.Shoji, Y. Shigeta, A QM/MM Study of the Initial Steps of Catalytic Mechanism of Nitrile Hydratase, Chem. Phys. Lett., 623(2), 8-13 (2015), doi:10.1016/j.cplett.2015.01.039.




その他(発表、出版)


  1. ○庄司光男,第７回「学際計算科学による新たな知の発見・統合・創出」シンポジウム、学際共同利用成果報告会,筑波大学大学会館,ポスター発表, 2015/10/20.

  2. Session Organizesrs: Hiroshi Hasegawa, Fuminori Tsuruta, Mitsuo Shoji, and Yuji Fuknakoshi, Tsukuba Global Science Week (TGSW) 2015@、"New Realm of Human Biology", Tsukuba International Congress Center, 2015/9/28.

  3. 庄司光男,ポスター賞(大門賞)受賞,3D active site, 第２回成果報告会、筑波山京成ホテル、2015/9/6.

  4. 庄司光男、同化型亜硝酸還元酵素の高次機能の理論的解明,JHPCN 第７回シンポジウム、品川、口頭発表、2015/7/9-10。