顔写真

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Kasahara Kento
笠原　健人
Kasahara Kento
笠原　健人
Institutional repository
Graduate School of Engineering Science　Department of Materials Engineering Science，Assistant Professor

keyword Molecular dynamics simulation

Institutional repository

Research History 4

  1. 2020/04 - Present
    Osaka University

  2. 2023/11 - 2023/12
    University of California Riverside　Department of Chemistry　Visiting Scholar

  3. 2018/04 - 2020/03
    RIKEN Center for Biosystems Dynamics Research　Laboratory for Biomolecular Function Simulation　Research scientist

  4. 2015/04 - 2017/03
    Japan Society for the Promotion of Science

Education 2

  1. 京都大学大学院　工学研究科 分子工学専攻 博士課程

    2014/04 - 2018/03

  2. 京都大学大学院　工学研究科 分子工学専攻 修士課程

    2012/04 - 2014/03

Committee Memberships 5

  1. 溶液化学研究会若手の会　実行委員　Academic society

    2023/04 - Present

  2. 溶液化学研究会　編集委員　Academic society

    2021/06 - Present

  3. 日本物理学会 領域12・化学物理　運営委員　Academic society

    2025/10 - 2026/09

  4. 文部科学省 科学技術・学術政策研究所 科学技術予測・政策基盤調査研究センター　専門調査委員　Government

    2025/05 - 2026/03

  5. 計算物質科学協議会: CMSF　次世代計算機対応計算物質科学ソフトウェア開発拠点の形成に関する提言書WGメンバー　Academic society

    2024/04 - 2026/03

Professional Memberships 5

  1. 日本生物物理学会

  2. 蛋白質科学会

  3. 溶液化学研究会

  4. 分子科学会

  5. 日本化学会

Research Areas 2

  1. Nanotechnology/Materials / Basic physical chemistry /

  2. Natural sciences / Bio-, chemical, and soft-matter physics /

Awards 4

  1. 溶液化学研究会奨励賞

    笠原健人　溶液化学研究会　2022/10

  2. 第10回分子科学討論会 分子科学会優秀講演賞

    分子科学会　2016/10

  3. 第19回理論化学討論会 最優秀ポスター賞

    理論化学研究会（現 理論化学会）　2016/06

  4. 第36回溶液化学シンポジウム ポスター賞

    溶液化学研究会　2013/10

Papers 36

  1. Ion Transport Analysis of Anion-Exchange Membranes in Various Hydration States: Combining Experiments with Molecular Dynamics Simulation

    Yuri Nara, Kento Kasahara, Kiyoshi Yagi, Kang Kim, Nobuyuki Matubayasi, Hiroyoshi Kawakami, Manabu Tanaka

    ACS Applied Polymer Materials　Vol. 7　No. 20　p. 13971-13981　2025/10/09　Research paper (scientific journal)

    Publisher: American Chemical Society (ACS)

  2. Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations

    Ryo Okabe, Natsuumi Ito, Yuya Matsubara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi

    The Journal of Chemical Physics　Vol. 163　p. 034708-034719　2025/07　Research paper (scientific journal)

  3. Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization

    Stefan Hervø-Hansen, Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi

    Journal of Chemical Theory and Computation　Vol. 21　No. 3　p. 1064-1077　2025/01/29　Research paper (scientific journal)

    Publisher: American Chemical Society (ACS)

  4. Flexible framework of computing binding free energy using the energy representation theory of solution

    Kazuya Okita, Yusei Maruyama, Kento Kasahara, Nobuyuki Matubayasi

    The Journal of Chemical Physics　Vol. 162　No. 3　2025/01/15　Research paper (scientific journal)

    Publisher: AIP Publishing

  5. Dual effect of cholesterol on interfacial water dynamics in lipid membranes: Interplay between membrane packing and hydration

    Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kang Kim, Nobuyuki Matubayasi

    arXiv:2507.21622　2025

  6. Molecular theory of membrane permeation phenomena

    Kento Kasahara, Nobuyuki Matubayasi

    Journal of the Japan Association of Solution Chemistry　Vol. 6　p. 21-30　2024/09　Research paper (scientific journal)

  7. A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation

    Yuya Matsubara, Ryo Okabe, Ren Masayama, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi

    The Journal of Chemical Physics　Vol. 161　No. 2　2024/07/10　Research paper (scientific journal)

    Publisher: AIP Publishing

  8. Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

    Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kang Kim, Nobuyuki Matubayasi

    The Journal of Chemical Physics　Vol. 161　No. 1　2024/07/03　Research paper (scientific journal)

    Publisher: AIP Publishing

  9. Solvation dynamics on the diffusion timescale elucidated using energy-represented dynamics theory

    Kazuya Okita, Natsuumi Ito, Nozomi Morishita-Watanabe, Hiroshi Umakoshi, Kento Kasahara, Nobuyuki Matubayasi

    Physical Chemistry Chemical Physics　Vol. 26　p. 12852-12861　2024　Research paper (scientific journal)

    Publisher: Royal Society of Chemistry (RSC)

  10. Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects

    Stefan Hervø-Hansen, Daoyang Lin, Kento Kasahara, Nobuyuki Matubayasi

    Chemical Science　Vol. 15　No. 2　p. 477-489　2024　Research paper (scientific journal)

    Publisher: Royal Society of Chemistry (RSC)

  11. Elucidating protein-ligand binding kinetics based on returning probability theory

    Kento Kasahara, Ren Masayama, Kazuya Okita, Nobuyuki Matubayasi

    The Journal of Chemical Physics　2023/09　Research paper (scientific journal)

  12. Development of energy-represented dynamics theory for condensed phases

    Frontier, Journal of the Japan Society of Theoretical Chemistry　Vol. 5　No. 2　p. 90-98　2023/04　Research paper (scientific journal)

  13. 分子会合過程に対する理論的アプローチ

    笠原健人

    化学と工業　2023/04

  14. 溶液統計力学と分子動力学に基づく分子会合過程の理論的解析

    笠原健人

    溶液化学研究会誌　Vol. 3　2023/03　Research paper (scientific journal)

  15. Arylazopyrazole-Based Photoswitchable Inhibitors Selective for Escherichia coli Dihydrofolate Reductase

    Himadri S. Sarkar, Takato Mashita, Toshiyuki Kowada, Satoshi Hamaguchi, Toshizo Sato, Kento Kasahara, Nobuyuki Matubayasi, Toshitaka Matsui, Shin Mizukami

    ACS Chemical Biology　Vol. 18　No. 2　p. 340-346　2023/01/20　Research paper (scientific journal)

    Publisher: American Chemical Society (ACS)

  16. Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics

    Kazuya Okita, Kento Kasahara, Nobuyuki Matubayasi

    The Journal of Chemical Physics　Vol. 157　No. 24　p. 244505-244505　2022/12/28　Research paper (scientific journal)

    Publisher: AIP Publishing

  17. Crystal Growth of Urea and Its Modulation by Additives as Analyzed by All-Atom MD Simulation and Solution Theory

    Senri Tanaka, Naoki Yamamoto, Kento Kasahara, Yoshiki Ishii, Nobuyuki Matubayasi

    The Journal of Physical Chemistry B　Vol. 126　No. 28　p. 5274-5290　2022/07/21　Research paper (scientific journal)

    Publisher: American Chemical Society (ACS)

  18. Modified protein-water interactions in CHARMM36m for thermodynamics and kinetics of proteins in dilute and crowded solutions

    Daiki Matsubara, Kento Kasahara, Hisham Dokainish, Hiraku Oshima, Yuji Sugita

    Molecules　Vol. 27　No. 17　p. 5726-5743　2022　Research paper (scientific journal)

  19. 分子動力学シミュレーション法の基礎

    笠原健人

    溶液化学研究会誌　Vol. 1　p. 22-30　2022　Research paper (scientific journal)

  20. Constructing a Memory Kernel of the Returning Probability to Efficiently Describe Molecular Binding Processes

    Kento Kasahara, Ren Masayama, Yuya Matsubara, Nobuyuki Matubayasi

    Chemistry Letters　Vol. 51　No. 8　p. 823-827　2022　Research paper (scientific journal)

  21. Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

    Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi, Hirofumi Sato

    Physical Chemistry Chemical Physics　Vol. 24　No. 27　p. 16453-16461　2022　Research paper (scientific journal)

    Publisher: Royal Society of Chemistry (RSC)

  22. Atomistic description of molecular binding processes based on returning probability theory

    Kento Kasahara, Ren Masayama, Kazuya Okita, Nobuyuki Matubayasi

    J. Chem. Phys.　Vol. 155　No. 20　2021　Research paper (scientific journal)

  23. Optimized Hydrogen Mass Repartitioning Scheme Combined with Accurate Temperature/Pressure Evaluations for Thermodynamic and Kinetic Properties of Biological Systems

    Jung, Jaewoon, Kasahara, Kento, Kobayashi, Chigusa, Oshima, Hiraku, Mori, Takaharu, Sugita, Yuji

    Journal of Chemical Theory and Computation　Vol. 17　No. 9　p. 5312-5321　2021　Research paper (scientific journal)

    Publisher: ACS Publications

  24. New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems

    Jung, Jaewoon, Kobayashi, Chigusa, Kasahara, Kento, Tan, Cheng, Kuroda, Akiyoshi, Minami, Kazuo, Ishiduki, Shigeru, Nishiki, Tatsuo, Inoue, Hikaru, Ishikawa, Yutaka, others

    Journal of Computational Chemistry　Vol. 42　No. 4　p. 231-241　2021　Research paper (scientific journal)

    Publisher: Wiley Online Library

  25. Reduced efficacy of a Src kinase inhibitor in crowded protein solution

    Kasahara, Kento, Re, Suyong, Nawrocki, Grzegorz, Oshima, Hiraku, Mishima-Tsumagari, Chiemi, Miyata-Yabuki, Yukako, Kukimoto-Niino, Mutsuko, Yu, Isseki, Shirouzu, Mikako, Feig, Michael, Sugita, Yuji

    Nature Communications　Vol. 12　No. 1　p. 1-8　2021　Research paper (scientific journal)

  26. 博士論文紹介「分子性液体における拡散と溶媒和の積分方程式理論」

    笠原健人

    アンサンブル　Vol. 22　No. 1　p. 81-86　2020　Research paper (scientific journal)

  27. Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape

    Re, Suyong, Oshima, Hiraku, Kasahara, Kento, Kamiya, Motoshi, Sugita, Yuji

    Proceedings of the National Academy of Sciences　Vol. 116　No. 37　p. 18404-18409　2019　Research paper (scientific journal)

  28. Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution

    Kento Kasahara, Hirofumi Sato

    Journal of Computational Chemistry　Vol. 39　No. 20　p. 1491-1497　2018/07/30　Research paper (scientific journal)

    Publisher: John Wiley and Sons Inc.

  29. Solvation structure of LiClO4/ethylene carbonate solution near a graphite electrode in lithium-ion batteries: 3D-RISM study

    Kento Kasahara, Hirofumi Sato

    Chemistry Letters　Vol. 47　No. 3　p. 311-314　2018　Research paper (scientific journal)

    Publisher: Chemical Society of Japan

  30. Dynamics theory for molecular liquids based on an interaction site model

    Kento Kasahara, Hirofumi Sato

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS　Vol. 19　No. 41　p. 27917-27929　2017/11　Research paper (scientific journal)

  31. Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries

    Kento Kasahara, Hiroshi Nakano, Hirofumi Sato

    JOURNAL OF PHYSICAL CHEMISTRY B　Vol. 121　No. 20　p. 5293-5299　2017/05　Research paper (scientific journal)

  32. A theory of diffusion controlled reactions in polyatomic molecule system

    Kento Kasahara, Hirofumi Sato

    JOURNAL OF CHEMICAL PHYSICS　Vol. 145　No. 19　2016/11　Research paper (scientific journal)

  33. Solvent structure of ionic liquid with carbon dioxide

    Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki

    JOURNAL OF MOLECULAR LIQUIDS　Vol. 217　p. 12-16　2016/05　Research paper (scientific journal)

  34. A molecular level study of selective cation capture by a host-guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO4 solution (M=Na, K)

    Kentaro Kido, Kento Kasahara, Hirofumi Sato, Shigeyoshi Sakaki

    MOLECULAR SIMULATION　Vol. 41　No. 10-12　p. 881-891　2015/08　Research paper (scientific journal)

  35. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

    Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato

    JOURNAL OF CHEMICAL PHYSICS　Vol. 143　No. 1　2015/07　Research paper (scientific journal)

  36. Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions

    Kento Kasahara, Hirofumi Sato

    JOURNAL OF CHEMICAL PHYSICS　Vol. 140　No. 24　2014/06　Research paper (scientific journal)

Presentations 21

  1. アニオン交換膜のイオン輸送特性に関する 全原子分子動力学解析

    笠原 健人

    高分子イオニクスシンポジウム　2025/03/18

  2. 分子シミュレーションと2分子反応理論の連携による 会合動力学の系統的解析

    笠原 健人

    Koopman作用素周辺の理論・データ解析研究会　2025/02/27

  3. A methodology of quantifying membrane permeability based on bimolecular reaction theory

    Kento Kasahara

    UCR (University of California, Riverside) Physical Chemistry Seminar　2024/11/04

  4. Transport phenomena in complex systems elucidated using molecular dynamics simulations and bimolecular reaction theory

    Kento Kasahara

    International Conference on Advanced Materials Development & Performance (AMDP)　2024/09/23

  5. 2分子反応理論と分子動力学シミュレーションによる 分子会合過程の物理化学的解析

    笠原 健人

    日本物理学会 第79回年次大会　2024/09/18

  6. Elucidating molecular binding kinetics based on diffusion-influenced reaction theory

    Kento Kasahara

    University of Wisconsin Madison Seminar (Prof. Xuhui Huang's group)　2024/04/19

  7. Protein-ligand binding kinetics based on diffusion-influenced reaction theory and molecular dynamics

    Kento Kasahara

    Telluride Workshop　2024/01/10

  8. Atomistic description of molecular binding kinetics based on returning probability theory and molecular dynamics

    Kento Kasahara

    UCR (University of California, Riverside) Chemistry Department Seminar　2023/12/01

  9. 分子動力学と統計力学に基づくタンパク質–リガンド結合の速度論解析

    笠原 健人

    文部科学省 スーパーコンピュータ｢富岳｣成果創出加速プログラム 「物理-化学連携による持続的成長に向けた高機能・長寿命材料の探索・制御」 研究フォーラム（第1回）　2023/10/31

  10. Elucidating Protein-Ligand Binding Kinetics Based on Bimolecular Reaction Theory

    Kento Kasahara

    The 6th International Conference on Molecular Simulation (ICMS)　2023/10/06

  11. 分子動力学に基づいてタンパク質‒リガンド結合過程を 解析する統計力学手法の開発

    笠原 健人

    生体分子凝縮体セミナー　2023/09/08

  12. Atomistic Description of Molecular Binding Processes Based on Bimolecular Reaction Theory

    Kento Kasahara

    9th International Discussion Meeting on Relaxations in Complex Systems (9IDMRCS)　2023/08/17

  13. 分子動力学と2分子反応理論に基づく 分子会合過程の記述

    笠原 健人

    次世代若手研究者による応用計算・理論化学研究会2023　2023/07/25

  14. 分子会合ダイナミクスを記述する理論的手法の開発

    笠原健人

    研究会「理論化学若手セミナー」　2023/07/08

  15. Atomistic Description of Molecular Binding Processes Based on Bimolecular Reaction Theory

    Kento Kasahara

    StudyCamp2023　2023/06/07

  16. Theoretical analysis of molecular association processes based on statistical mechanics of solution and molecular dynamics

    Kento kasahara

    2022/10/27

  17. 分子動力学に基づく分子会合過程の理論的解析

    笠原 健人

    溶液化学研究会 第１回 溶液化学夏季講演会　2021/07/26

  18. 混雑環境がタンパク質–リガンド結合に及ぼす影響の分子動力学解析

    笠原健人

    九州大学セミナー　2019/12/05

  19. 拡散律速反応ダイナミクスの分子理論

    研究会『化学反応のポテンシャル曲面とダイナミクス』　2017/04/09

  20. 分子動力学と2分子反応理論に基づく分子会合過程の記述

    笠原健人

    次世代若手研究者による応用計算・理論化学研究会2023

  21. Molecular dynamics analysis of the crowding effects on protein-ligand binding mechanism

    Kento Kasahara, Suyong Re, Hiraku Oshima, Nawrocki Grzegorz, Michael Feig, Yuji Sugita

    第42回日本分子生物学会年会

Academic Activities 3

  1. 分子集合系計算科学セミナー

    笠原健人・石井良樹　https://sites.google.com/view/bunsisyugo/%E9%96%8B%E5%82%AC%E5%B1%A5%E6%AD%B4?authuser=0

    2021/09/28 - Present

  2. 第2回分子集合系計算科学セミナー

    2021/10/04 - 2021/10/04

  3. 第1回分子集合系計算科学セミナー

    笠原健人・石井良樹

    2021/09/28 - 2021/09/28

Institutional Repository 7

Content Published in the University of Osaka Institutional Repository (OUKA)

  1. Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations

    Okabe Ryo, Ito Natsuumi, Matsubara Yuya, Morishita Watanabe Nozomi, Umakoshi Hiroshi, Kasahara Kento, Matubayasi Nobuyuki

    The Journal of Chemical Physics　Vol. 163　No. 3　2025/07/16

  2. Flexible framework of computing binding free energy using the energy representation theory of solution

    Okita Kazuya, Maruyama Yusei, Kasahara Kento, Matubayasi Nobuyuki

    Journal of Chemical Physics　Vol. 162　No. 3　2025/01/15

  3. A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation

    Matsubara Yuya, Okabe Ryo, Masayama Ren, Morishita Watanabe Nozomi, Umakoshi Hiroshi, Kasahara Kento, Matubayasi Nobuyuki

    Journal of Chemical Physics　Vol. 161　No. 2　2024/07/14

  4. Solvation dynamics on the diffusion timescale elucidated using energy-represented dynamics theory

    Okita Kazuya, Ito Natsuumi, Morishita-Watanabe Nozomi, Umakoshi Hiroshi, Kasahara Kento, Matubayasi Nobuyuki

    Physical Chemistry Chemical Physics　Vol. 26　No. 16　p. 12852-12861　2024/04/16

  5. Elucidating protein-ligand binding kinetics based on returning probability theory

    Kasahara Kento, Masayama Ren, Okita Kazuya, Matubayasi Nobuyuki

    Journal of Chemical Physics　Vol. 159　No. 13　2023/10/07

  6. Diffusion theory of molecular liquids in the energy representation and application to solvation dynamics

    Okita Kazuya, Kasahara Kento, Matubayasi Nobuyuki

    Journal of Chemical Physics　Vol. 157　No. 24　2022/12/28

  7. Atomistic description of molecular binding processes based on returning probability theory

    Kasahara Kento, Masayama Ren, Okita Kazuya, Matubayasi Nobuyuki

    Journal of Chemical Physics　Vol. 155　No. 20　2021/11/28