長岡研究室(名古屋大学大学院情報科学研究科物質情報講座)

学会等

2015年度
-2016.03.24-27日本化学会 第96春季年会[同志社大学 京田辺キャンパス(京都)]
1B5-51 シクロデキストリン被包接ラクトン開環反応における求核攻撃機構の分子動力学的解析
Molecular Dynamics Investigation of the Nucleophilic Attack Mechanism for the Ring-Opening Reaction of Cyclodextrin Included Lactone
2PC-060 鎖往復重合におけるカチオン性 Hf 触媒と対アニオンの挙動に関する分子動力学的研究
Molecular dynamics study on the behavior of the Hf catalyst and the counter anion in chain shuttling polymerization
-2016.01.25-28The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry [Kaohsiung (Taiwan)]
I71C Computational Molecular Technology towards Macroscopic Chemical Phenomena: Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures
PS41 Additive Effect of Difluoroethylene Carbonate on the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum chemical and Hybrid MC/MD Simulation
-2015.12.15-20The 2015 International Chemical Congress of Pacific Basin Societies[Honolulu (Hawaii, USA)]
1780 - Hidden roles of Na+ in enzymatic activation of thrombin
1898 - Molecular dynamics analysis of reactant complex structure of lactone ring-opening reaction catalyzed by cyclodextrin
1900 - Role of water molecule on the reaction mechanism of CAL-B catalyzed ring-opening polymerization of β-lactam: A QM/MM study
1920 - On “allosteric” regulation through dynamical intermolecular interactions between proteins and small molecules/cations: A molecular dynamics simulation study
2002 - Oxygen behavior inside and surface of hemoglobin for respiratory function
-2015.11.30-12.02 第29回分子シミュレーション討論会 [朱鷺メッセ (新潟)]
256P 混合MC/MD反応法を用いた対向反応に関する理論的研究:反応速度定数と衝突頻度因子の役割
-2015.11.11-13 第56回電池討論会 [愛知県産業労働センター ウインクあいち(愛知)]
1E28 Naイオン電池の固体電解液相間(SEI)膜形成に対するFEC添加効果に関する理論的研究
Theoretical Study on Additive Effect of FEC for Solid Electrolyte Interphase (SEI) Film Formation in Na-Ion Battery
3A18 Additive Effect of Difluoroethylene Carbonate for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Computational Chemical Study
-2015.9.16-19 第9回分子科学討論会 [東京工業大学 大岡山キャンパス(東京)]
1P099 Mechanistic Studies of Co-polymerization via ZnR2-mediated Chain shuttling between Zr and Hf Catalysts
1P103 pH条件に依存した分子シミュレーション手法の開発
Development of molecular simulation method depending on the pH conditions
2P086 シクロデキストリン触媒によるラクトン開環重合反応:開始反応の反応物複合体形成機構
Lactone ring-opening reaction catalyzed by cyclodextrin: mechanism of reactant complex formation in initiation reaction
3P119 鎖往復重合の機構解明に向けた高分子鎖交換反応の理論的研究
Theoretical study of polymer chain exchange reaction toward understanding chain-shuttling polymerization
4P048 多孔性配位高分子細胞内におけるメタクリル酸メチル非等方的挙動の計算化学的解析
Computational analysis of anisotropic behavior of methyl methacrylate in porous coordination polymers
4P074 トロンビン-基質会合反応におけるナトリウムイオン分布の役割
Roles of sodium ion's distribution in thrombin-substrate association reaction
-2015.5.20-22 第18回理論化学討論会 [大阪大学会館(大阪)]
1L04 トロンビン-基質会合反応にナトリウムイオンがはたす役割
Roles of Na+ on thrombin-substrate association reaction
2L02 二次電極負極表面における固体電解液相間(SEI)膜形成機構の理論的研究
Theoretical study on the formation mechanism of solid electrolyte interphase (SEI) film on anode surface in secondary battery
1P09 Stereochemistry of propylene polymerization on C2 symmetric [SiH2(Ind)2ZrCH3]+
2P22 QM/MM study of CAL-B catalyzed ring-opening polymerization of β-lactam: role of water molecule on the reaction mechanism
2P25 シクロデキストリン触媒によるラクトン開環重合反応:MD法による開始反応の微視的構造解析
Reactant Complex Structure in Initiation Reaction of Ring-Opening Polymerization of Lactone Catalyzed by Cyclodextrin: Atomistic Structure Analysis of Initiation Reaction by Molecular Dynamics Approach
2P28 混合MC/MD反応法におけるMCサイクル-実時間対応に関する理論的研究:対向反応への応用
Theoretical study of correspondence of MC cycle to real time in hybrid MC/MD reaction method: application to reversible reaction