重田 育照(シゲタ ヤステル)
- 査読付き学術雑誌・国際会議論文
- Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface
Ohto Tatsuhiko; Dodia Mayank; Xu Jianhang; Imoto Sho; ...
The journal of physical chemistry letters/10(17)/pp.4914-4919, 2019-08 - Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking
Harada Ryuhei; Yoshino Ryunosuke; Nishizawa Hiroaki; Shig...
Journal of molecular graphics & modelling/92/pp.94-99, 2019-07 - Parallel Cascade Selection Molecular Dynamics Simulations for Transition Pathway Sampling of Biomolecules
Harada Ryuhei; Shigeta Yasuteru
Advances in Quantum Chemistry/(78)/pp.129-147, 2019-02 - Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada Masaki; Saito Shohei; Tanaka Sei'ichi; Sato Ryuma; Y...
Journal of the American Chemical Society/139/pp.15792-15800, 2017-10 - Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada Masaki; Saito Shohei; Tanaka Sei'ichi; Sato Ryuma; Y...
Journal of the American Chemical Society/139/pp.15792-15800, 2017-10 - Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada Masaki; Saito Shohei; Tanaka Sei'ichi; Sato Ryuma; Y...
Journal of the American Chemical Society/139/pp.15792-15800, 2017-10 - Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
Hada Masaki; Saito Shohei; Tanaka Sei'ichi; Sato Ryuma; Y...
Journal of the American Chemical Society/139/pp.15792-15800, 2017-10 - Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Hada Masaki; Saito Shohei; Sato Ryuma; Miyata Kiyoshi; Ha...
Journal of visualized experiments : JoVE/(135)/p.e57612, 2018-05 - 分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析
木間塚政人; 佐藤竜馬; 原田隆平; 庄司 光男; 重田 育照
Journal of Computer Chemistry Japan/17(5)/pp.222-224, 2019-03 - Numerical investigation of the nano-scale solutal Marangoni convections
Imai Y.; Yamamoto T.; Sekimoto A.; Okano Y.; Sato R.; Shi...
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS/98(SI)/pp.20-26, 2019-05 - Reaction mechanism of non-enzymatic stereoselective formation of wine lactone
Kyan Akane; Kayanuma Megumi; Shoji Mitsuo; Shigeta Ya...
CHEMICAL PHYSICS LETTERS/725/pp.114-118, 2019-06 - Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight
Xu Tianlv; Li Jia Hui; Momen Roya; Huang Wei Jie; Kirk S...
Journal of the American Chemical Society/141(13)/pp.5497-5503, 2019-04 - Effects of Antifreezing Protein from Rhagium inquisitor Binding on Ice Growth: A Molecular Dynamics Study
Kimatsuka Masato; Sato Ryuma; Harada Ryuhei; Shoji Mitsu...
CHEMISTRY LETTERS/48(3)/pp.223-226, 2019-03 - Possible Configurations of Apo-form Taste Receptor Type 1 (T1r) Studied by Microsecond-order Molecular Dynamics Simulation
Aida Hayato; Harada Ryuhei; Shigeta Yasuteru
CHEMISTRY LETTERS/48(4)/pp.325-328, 2019-04 - Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins
Harada Ryuhei; Yoshino Ryunosuke; Nishizawa Hiroaki; Shig...
Journal of computational chemistry/40(15)/pp.1530-1537, 2019-02 - Photosubstitution Reaction of cis-[Ru(bpy)(2)(CH3CN)(2)](2+) and cis-[Ru(bpy)(2)(NH3)(2)](2+) in Aqueous Solution via Monoaqua Intermediate
Kayanuma Megumi; Shoji Mitsuo; Shigeta Yasuteru
The journal of physical chemistry. A/123(13)/pp.2497-2502, 2019-03 - Quadruply N-methylated octaphyrin: a helical macrocycle exhibiting chiroptical properties and dynamic conformation changes correlated with helical and inner N-methyl orientations
Naito Wakana; Urakawa Kazuki; Sato Ryuma; Shigeta Yas...
ORGANIC & BIOMOLECULAR CHEMISTRY/17(5)/pp.1163-1168, 2019-02 - Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations
Tokiwa Takaki; Nakano Shogo; Yamamoto Yuta; Ishikawa ...
Journal of chemical information and modeling/59(1)/pp.25-30, 2019-01 - Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations
Harada Ryuhei; Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/15(1)/pp.680-687, 2019-01 - First-principle study of ammonia decomposition and nitrogen incorporation on the GaN surface in metal organic vapor phase epitaxy
Bui Kieu My; Iwata Jun-Ichi; Kangawa Yoshihiro; Shirai...
JOURNAL OF CRYSTAL GROWTH/507/pp.421-424, 2019-02 - Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction
Tokiwa Takaki; Shoji Mitsuo; Sladek Vladimir; Shibata Na...
Molecules (Basel, Switzerland)/24(1), 2019-01 - New Assay Method Based on Raman Spectroscopy for Enzymes Reacting with Gaseous Substrates
Kawahara-Nakagawa Yuka; Nishikawa Koji; Nakashima Sato...
Protein science : a publication of the Protein Society/28(3)/pp.663-670, 2019-01 - High- performance Na ion cathodes based on the ubiquitous and reversible O redox reaction
Assadi M. Hussein N.; Fronzi Marco; Ford Mike; Shigeta...
JOURNAL OF MATERIALS CHEMISTRY A/6(47), 2018-12 - Theoretical study of the photodissociation reaction of methanol
Kayanuma Megumi; Shoji Mitsuo; Furuya Kenji; Aikawa Y...
CHEMICAL PHYSICS LETTERS/714/pp.137-142, 2019-01 - Reaction Pathway of Surface-Catalyzed Ammonia Decomposition and Nitrogen Incorporation in Epitaxial Growth of Gallium Nitride
Bui Kieu My; Iwata Jun-Ichi; Kangawa Yoshihiro; Shirai...
JOURNAL OF PHYSICAL CHEMISTRY C/122(43)/pp.24665-24671, 2018-11 - さらに表示...
- Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water-Air Interface