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

2016年度
-2017.03.16-19 日本化学会 第97春季年会 [慶応義塾大学 日吉キャンパス (横浜)]
1A7-42 密度汎関数法計算に基づくラジカル重合反応シミュレーションによるポリメタクリル酸メチル立体規則性の解析
2A7-32 An active site opening mechanism in ion pair of (pyridylamide)Hf(IV) catalyst: An associative mechanism
-2017.02.18-21 5th-Modeling of Chemical and Biological (Re)Activity [Chennai (India)]
Allosteric Regulation of Thrombin, Revisited
-2016.11.30-12.02 第30回分子シミュレーション討論会 [大阪大学 基礎工学国際棟 シグマホール (豊中)]
257P 混合 MC/MD 反応法における QM/MM 計算による汎用的エネルギー評価法の開発
-2016.11.25-27 第54回日本生物物理学会年会 [つくば国際会議場 (つくば)]
2Pos031 アロステリーの概念拡張に向けて:トロンビンのアロステリック制御・再訪
-2016.10.26-28 Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems [京都大学 福井謙一記念研究センター (京都)]
P8 The electronic transitions of paranitrophenol and paranitrophenolate in gas and water: A study combining ab initio multiconfigurational calculations and the free energy gradient method
P21 On Additive Effect of Solid Electrolyte Interphase (SEI) Film Formation in Sodium-Ion Batteries
P24 Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water
-2016.10.23-26 The 4th International Conference on Molecular Simulation (ICMS2016) [Shanghai (China)]
5I02 Computational molecular technology towards macroscopic chemical phenomena: molecular control of complex chemical reactions, stereospecificity and aggregate structures
P014 Active site opening mechanism in olefin polymerization reaction catalyzed by (pyridylamide)Hf(IV) complex
P075 Anisotropic behavior of methyl methacrylate monomers in nanochannels of porous coordination polymers
-2016.10.17-18 PCoMSシンポジウム &計算物質科学スパコン共用事業報告会 [東北大学 片平さくらホール (仙台)]
PS5 混合 MC/MD 反応法による二次電池被膜形成過程の理論的解析
-2016.10.10-13 International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) [名古屋大学 野依記念学術交流館 (名古屋)]
L2-05 Theoretical Study on Solid Electrolyte Interphase (SEI) Film Formation in Secondary Batteries
L2-10 Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water
L3-05 Theoretical Study on Behaviors of Host PCP and Guest Methyl Methacrylate toward Understanding Tacticity Control Mechanism
L3-11 Combining Sequential-QM/MM and Free Energy Gradient Methods to Obtain Excited State Geometries in Solvent at Reasonable Computational Cost
P02 Active Site Opening Mechanism of an Olefin Polymerization Catalyst (pyridylamide)Hf(IV) Complex
P09 Alternative Role of Thrombin Sodium Ion-binding Cavity P11 Additive Effect of Difluoroethylene Carbonate in Sodium-ion Batteries: Its Dual Roles in Solid Electrolyte Interphase Film Properties
P13 Development of Hybrid MC/MD Reaction Method Combined with QM/MM Method: Application to Solid Electrolyte Interphase (SEI) Film Formation in Lithium-ion Batteries
P17 Critical Role of Deep Hydrogen Tunneling to Accelerate the Antioxidant Reaction of Ubiquinol and Vitamin E
P22 Theoretical Study on the Aromatic Polyamide Membrane Formation: Influence of Monomer Mixing Ratio on Membrane Nanostructure
-2016.9.13-15 第10回分子科学討論会 [神戸ファッションマート(兵庫)]
3F18 ピンサー型 Hf 錯体を用いたオレフィン重合反応における対アニオンの活性点占有挙動
Active site occupation behavior by counter anion in olefin polymerization reaction catalyzed by pincer Hf complex
1P135 Naイオン電池の固体電解液相間(SEI)膜形成に対する塩濃度効果の理論的解析
Theoretical analyses of salt concentration effect on the solid electrolyte interphase (SEI) film formation in Na-ion batteries
1P136 QM/MM法を導入した混合MC/MD反応法の開発: 二次電池の固体電解液相間(SEI)膜形成への適用
Development of hybrid MC/MD reaction method based on QM/MM method: Application to solid electrolyte interphase (SEI) film formation in secondary batteries
2P101 トロンビン基質結合ポケットの脱水和におけるNa+結合空洞の役割
Role of the Na+-binding cavity for dewetting of thrombin substrate-binding pocket
2P106 ポリメタクリル酸メチルのラジカル重合反応シミュレーションによる立体規則性の解析
Analysis on the tacticity of poly(methyl methacrylate) by simulating radical polymerization process
2P124 エネルギー揺らぎの制御スキームを導入した定pH分子シミュレーション法の開発
Development of constant pH molecular simulation method with the control scheme of energy fluctuation scheme
-2016.5.23-25 第19回理論化学討論会 [早稲田大学 西早稲田キャンパス(東京)]
1B13 トロンビンの Na+結合空洞が基質結合ポケットの脱水和に果たす役割
Role of thrombin’s Na+-binding cavity for dewetting the substrate-binding pocket
1P12 The dissociation free energy of [CH3B(C6F5)3][H2SiCp2ZrMe(C2H4)] ion pair catalyst in Molecular Dynamics Simulation
2P21 混合 MC/MD 反応法における化学反応過程の実時間解釈:二次の可逆反応系への適用
Real-time interpretation of chemical reaction process in hybrid MC/MD reaction method: application to reversible second-order reaction system
2P38 (pyridylamide)Hf(IV)錯体の活性化機構におけるイオンペア解離過程の分子動力学的研究
Molecular dynamics study on the ion pair dissociation process in the activation mechanism of (pyridylamide)Hf(IV) complex