フォロー
Kento Kasahara
Kento Kasahara
確認したメール アドレス: cheng.es.osaka-u.ac.jp
タイトル
引用先
引用先
New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems
J Jung, C Kobayashi, K Kasahara, C Tan, A Kuroda, K Minami, S Ishiduki, ...
Journal of computational chemistry 42 (4), 231-241, 2021
472021
Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape
S Re, H Oshima, K Kasahara, M Kamiya, Y Sugita
Proceedings of the National Academy of Sciences 116 (37), 18404-18409, 2019
412019
Reduced efficacy of a Src kinase inhibitor in crowded protein solution
K Kasahara, S Re, G Nawrocki, H Oshima, C Mishima-Tsumagari, ...
Nature communications 12 (1), 4099, 2021
242021
Optimized hydrogen mass repartitioning scheme combined with accurate temperature/pressure evaluations for thermodynamic and kinetic properties of biological systems
J Jung, K Kasahara, C Kobayashi, H Oshima, T Mori, Y Sugita
Journal of Chemical Theory and Computation 17 (8), 5312-5321, 2021
202021
Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions
K Kasahara, H Sato
The Journal of Chemical Physics 140 (24), 2014
142014
A theory of diffusion controlled reactions in polyatomic molecule system
K Kasahara, H Sato
The Journal of Chemical Physics 145 (19), 2016
132016
Dynamics theory for molecular liquids based on an interaction site model
K Kasahara, H Sato
Physical Chemistry Chemical Physics 19 (41), 27917-27929, 2017
112017
Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries
K Kasahara, H Nakano, H Sato
The Journal Of Physical Chemistry B 121 (20), 5293-5299, 2017
82017
A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein …
K Kido, K Kasahara, D Yokogawa, H Sato
The Journal of Chemical Physics 143 (1), 2015
82015
Modified protein-water interactions in CHARMM36m for thermodynamics and kinetics of proteins in dilute and crowded solutions
D Matsubara, K Kasahara, HM Dokainish, H Oshima, Y Sugita
Molecules 27 (17), 5726, 2022
72022
Solvent structure of ionic liquid with carbon dioxide
K Kikui, S Hayaki, K Kido, D Yokogawa, K Kasahara, Y Matsumura, ...
Journal of Molecular Liquids 217, 12-16, 2016
52016
Solvation Structure of LiClO4/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study
K Kasahara, H Sato
Chemistry Letters 47 (3), 311-314, 2018
42018
Atomistic description of molecular binding processes based on returning probability theory
K Kasahara, R Masayama, K Okita, N Matubayasi
The Journal of Chemical Physics 155 (20), 2021
32021
Time‐dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution
K Kasahara, H Sato
Journal of Computational Chemistry 39 (20), 1491-1497, 2018
32018
Arylazopyrazole-Based Photoswitchable Inhibitors Selective for Escherichia coli Dihydrofolate Reductase
HS Sarkar, T Mashita, T Kowada, S Hamaguchi, T Sato, K Kasahara, ...
ACS Chemical Biology 18 (2), 340-346, 2023
22023
Crystal Growth of Urea and Its Modulation by Additives as Analyzed by All-Atom MD Simulation and Solution Theory
S Tanaka, N Yamamoto, K Kasahara, Y Ishii, N Matubayasi
The Journal of Physical Chemistry B 126 (28), 5274-5290, 2022
22022
Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate
K Nakatani, S Teshigawara, Y Tanahashi, K Kasahara, M Higashi, H Sato
Physical Chemistry Chemical Physics 24 (27), 16453-16461, 2022
22022
Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects
S Hervø-Hansen, D Lin, K Kasahara, N Matubayasi
Chemical Science 15 (2), 477-489, 2024
12024
Elucidating protein–ligand binding kinetics based on returning probability theory
K Kasahara, R Masayama, K Okita, N Matubayasi
The Journal of Chemical Physics 159 (13), 2023
12023
Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics
K Okita, K Kasahara, N Matubayasi
The Journal of Chemical Physics 157 (24), 2022
12022
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