| 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 | 53 | 2021 |
| 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 | 45 | 2019 |
| 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 | 25 | 2021 |
| 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 | 24 | 2021 |
| 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 | 14 | 2014 |
| A theory of diffusion controlled reactions in polyatomic molecule system K Kasahara, H Sato The Journal of Chemical Physics 145 (19), 2016 | 12 | 2016 |
| Dynamics theory for molecular liquids based on an interaction site model K Kasahara, H Sato Physical Chemistry Chemical Physics 19 (41), 27917-27929, 2017 | 11 | 2017 |
| 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 | 9 | 2017 |
| 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 | 8 | 2022 |
| 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 | 8 | 2015 |
| 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 | 5 | 2023 |
| 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 | 5 | 2016 |
| 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 | 4 | 2021 |
| 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 | 4 | 2018 |
| 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 | 3 | 2022 |
| 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 | 3 | 2018 |
| 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 | 2 | 2023 |
| 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 | 2 | 2022 |
| 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 | 1 | 2024 |
| 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 | 1 | 2022 |
