2025

• Feature vectorization of microphase-separated structures in polymeric materials using dissipative particle dynamics and persistent homology for machine learning applications
  　Yukito Higashi, Koji Okuwaki, Yuji Mochizuki, Tsuyohiko Fujigaya, Koichiro Kato
  　Digital Discovery, 4, 1339-1351 (2025)

• Quantitative Structure–Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms
  　Tomohide Masuda, Chiduru Watanabe, Koichiro Kato, Teruki Honma, Masateru Ohta, Mitsunori Ikeguchi
  　Journal of Chemical Information and Modeling, 65, 12, 6287–6297 (2025)

• Longitudinal Association Between Self-Reported Chewing Difficulty and Depression Among Older Japanese Adults Using Data From the Longevity Improvement and Fair Evidence Study.
  　Takashi Miyano, Ryosuke Kaneko, Akihiro Kishimura, Takahisa Anada, Masako Hosoi, Michiko Furuta, Koichiro Kato, Haruhisa Fukuda
  　Cureus 17(5): e84753. doi:10.7759/cureus.84753

• Moiré band engineering in twisted trilayer WSe2
  　Naoto Nakatsuji, Takuto Kawakami, Hayato Tateishi, Koichiro Kato & Mikito Koshino
  　Communications Materials volume 6, Article number: 274 (2025)

• Dynamical fragment molecular orbital interaction analysis of SARS-CoV-2 RNA-dependent RNA polymerase and remdesivir
  　Shuhei Miyakawa, Koji Okuwaki, Yusuke Kawashima, Yuma Handa, Takayuki Furuishi, Etsuo Yonemochi, Koichiro Kato, Kaori Fukuzawa
  　ACS Omega , XXXX, XXX, XXX-XXX (2025)

2024

• Unsupervised Machine Learning-Derived Anion-Exchange Membrane Polymers Map: a Guideline for Polymers Exploration and Design
  　Yin Kan Phua, Nana Terasoba, Manabu Tanaka, Tsuyohiko Fujigaya, and Koichio Kato
  　ChemElectroChem, Vol. 11, pp. 14, 2024

• A machine learning model for predicting quantum chemistry based protein-drug molecule interactions
  　Ryosuke KITA, Chiduru WATANABE, Masateru OHTA, Naoki TANIMURA, Koji OKUWAKI, Mitsunori IKEGUCHI, Kaori FUKUZAWA, Teruki HONMA, Tsuyohiko FUJIGAYA, Koichiro KATO
  　The 38th Annual Conference of the Japanese Society for Artificial Intelligence, Vol. 38, pp. 4Q3IS2d05, 2024.

• Development of Machine Learning Models with Fragment Molecular Orbital calculation data
  　Koichiro Kato, Hiromu Matsumoto, Ryosuke Kita
  　Journal of Computer Chemistry, Japan, 23, 98-104, 2024

• Polymer Wrapping State Changes at Defect Sites of Locally Functionalized Single-Walled Carbon Nanotubes
  　Yoshiaki Niidome, Hiromu Matsumoto, Ryo Hamano, Koichiro Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki
  　The Journal of Physical Chemistry C, Vol. 128, pp. 5146-5255, 2024

• Association Between Reduced Posterior Occlusal Contact and Alzheimer’s Disease Onset in Older Japanese Adults: Results from the LIFE Study
  　Takashi Miyano, Yasunori Ayukawa*, Takahisa Anada, Ichiro Takahashi, Hiroko Furuhashi, Shoji Tokunaga, Akie Hirata, Naoki Nakashima, Koichiro Kato, Haruhisa Fukuda
  　Journal of Alzheimer's Disease, Vol. 97, pp. 871-881, 2024

• Kinetics and thermodynamics analysis of the polybenzimidazole adsorption onto carbon materials using adsorption isotherm measurements
  　ABM Nazmul Islam, Nana Kayo, Yuki Motoishi, Ryo Hamano, Naoki Tanaka, Koichiro Kato, Tsuyohiko Fujigaya
  　Polymer Journal, Vol. 56, pp. 1153-1163, 2024

• Selective adsorption of indole on mesoporous carbon in an aqueous system
  　ABM Nazmul Islam, Mai Akamine, Chaerin Kim, Naoki Tanaka, Koichiro Kato, Tsuyohiko Fujigaya
  　Carbon Reports, Vol. 3, pp. 134-141, 2024.

• Quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method
  　Daisuke Takaya, Shu Ohno, Toma Miyagishi, Sota Tanaka, Koji Okuwaki, Chiduru Watanabe, Koichiro Kato, Yushi Tian, and Kaori Fukuzawa
  　Scientific Data, Vol. 11, pp. 1164, 2024.

• Geometry Optimization using the Frozen Domain and Partial Dimer Approach with the Fragment Molecular Orbital Method: Implementation, Benchmark, and Application for Ligand-Binding Site of Proteins
  　Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa
  　Journal of Chemical Information and Modeling, Vol. 64, pp.9449-9458, 2024.

2023

• Predicting the anion conductivities and alkaline stabilities of anion conducting membrane polymeric materials: development of explainable machine learning models
  　Yin Kan Phua, Tsuyohiko Fujigaya, Koichiro Kato
  　Science and Technology of Advanced Materials, Vol. 24, pp. 2261833, 2023

• Application of Model Core Potentials to Zn-and Mg-containing Metalloproteins in the Fragment Molecular Orbital Method
  　Koichiro Kato, Ami Yamamoto, Chiduru Watanabe, Kaori Fukuzawa
  　Chem-Bio Informatics Journal, Vol. 23, pp. 14-25, 2023

• Pyridine-mediated B–B bond cleavage of tetrahydroxydiboron to synthesize n-doped SWCNTs with long-term air stability
  　Naoki Tanaka, Aoi Hamasuna, Itsuki Yamaguchi, Koichiro Kato, Tsuyohiko Fujigaya
  　Scientific Reports, Vol. 13, pp. 21926, 2023

• Enhanced Coarse-Grained Molecular Dynamics Simulation with a Smoothed Hybrid Potential Using a Neural Network Model
  　Ryo Kanada, Atsushi Tokuhisa, Yusuke Nagasaka, Shingo Okuno, Koichiro Amemiya, Shuntaro Chiba, Gert-Jan Bekker, Narutoshi Kamiya, Koichiro Kato,  Yasushi Okuno
  　Journal of Chemical Theory and Computation, Vol. 20, pp. 7-17, 2023

• フラグメント分子軌道計算による構造解析
  　福澤 薫, 渡邉 千鶴, 加藤 幸一郎
  　日本結晶学会誌, 65, 17-25, 2023

• “AIとFMO法を融合した医薬品設計と分子間相互作用解析”
  　本間光貴，福澤薫，加藤幸一郎
  　書籍名：実験医学増刊 Vol.42 No.2「あなたのラボから薬を生み出す　アカデミア創薬の実践　All JAPAN体制の先端技術支援を利用した創薬の最前線」
  　羊土社（令和5年1月）

2022

• ortho-Substituted Aryldiazonium Design for the Defect Configuration-Controlled Photoluminescent Functionalization of Chiral Single-Walled Carbon Nanotubes
  　Boda Yu, Sadahito Naka, Haruka Aoki, Koichiro Kato, Daiki Yamashita, Shun Fujii, Yuichiro K Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki
  　ACS Nano, Vol. 16, pp. 21452-21461, 2022

• Dietary Problems Are Associated with Frailty Status in Older People with Fewer Teeth in Japan
  Takashi Miyano, Ryosuke Kaneko, Toshihide Kimura, Misa Maruoka, Akihiro Kishimura, Koichiro Kato, Michiko Furuta, Yoshihisa Yamashita
  International Journal of Environmental Research and Public Health, Vol. 19, pp. 16260, 2022

• “第2章 第3節 FMO法を活用したAI創薬手法”
  　福澤薫、加藤幸一郎
  　書籍名：革新的AI創薬最前線～医療ビッグデータ、人工知能がもたらす創薬研究の未来像～
  　株式会社エヌ・ティー・エス（令和4年7月）

2021

• Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins
  　Kaori Fukuzawa, Koichiro Kato, Chiduru Watanabe, Yusuke Kawashima, Yuma Handa, Ami Yamamoto, Kazuki Watanabe, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Teruki Honma
  　Journal of Chemical Information and Modeling, Vol. 61, pp. 4594, 2021（令和3年9月）

• The ABINIT-MP Program
  　Yuji Mochizuki*, Tatsuya Nakano, Kota Sakakura, Yoshio Okiyama, Hiromasa Watanabe, Koichiro Kato, Yoshinobu Akinaga, Shinya Sato, Jun-inchi 　Yamamoto, Katsumi Yamashita, Tadashi Murase, Takeshi Ishikawa, Yuto Komeiji, Yuji Kato, Naoki Watanabe, Takashi Tsukamoto, Hirotoshi Mori, Koji Okuwaki, Shigenori Tanaka, Akifumi Kato, Chiduru Watanabe, Kaori Fukuzawa
  　Book title: Recent Advances of the Fragment Molecular Orbital Method, pp.53-67, Springer, Singapore

• Modeling of Solid and Surface
  　Koichiro Kato, Aya Hashimoto, Eiichi Tamiya, Kaori Fukuzawa, Yuichiro Ishikawa, Yuji Mochizuki
  　Book title : Recent Advances of the Fragment Molecular Orbital Method, pp.407-424, Springer, Singapore

2020

• An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo
  　Kotaro Koiwai, Kazue Inaba, Kana Morohashi, Sora Enya, Reina Arai, Hirotatsu Kojima, Takayoshi Okabe, Yuuta Fujikawa, Hideshi Inoue, Ryunosuke Yoshino, Takatsugu Hirokawa, Koichiro Kato, Kaori Fukuzawa, Yuko Shimada-Niwa, Akira Nakamura, Fumiaki Yumoto, Toshiya Senda, Ryusuke Niwa
  　The Journal of biological chemistry Vol. 295, pp. 7154-7167, 2020

• Interaction Analyses between Calcite/Apatite and Peptides by Fragment Molecular Orbital Method
  　Ryo Hatada, Kouichiro Kato, Koji Okuwaki, Kaori Fukuzawa, Yuji Mochizuki
  　Journal of Computer Chemistry, Japan, Vol. 19, pp. 1-7, 2020

• Fragmentation at sp2 carbon atoms in fragment molecular orbital method
  　Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki
  　Journal of Computational Chemistry, Vol. 41, pp. 1416-1420, 2020

• High-precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning
  　Koichiro Kato, Tomohide Masuda, Chiduru Watanabe, Naoki Miyagawa, Hideo Mizouchi, Shumpei Nagase, Kikuko Kamisaka, Kanji Oshima, Satoshi Ono, Hiroshi Ueda, Atsushi Tokuhisa, Ryo Kanada, Masateru Ohta, Mitsunori Ikeguchi, Yasushi Okuno, Kaori Fukuzawa, Teruki Honma
  　Journal of Chemical Information and Modeling, Vol. 60, pp. 3361, 2020

• Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation
  　Koichiro Kato, Teruki Honma, Kaori Fukuzawa
  　Journal of Molecular Graphics and Modelling, Vol. 100, pp. 107695-107695, 2020

• Development Status of ABINIT-MP in 2020
  　Yuji Mochizuki, Kota Sakakura, Hiromasa Watanabe, Koji Okuwaki, Koichiro Kato, Naoki Watanabe, Yoshio Okiyama, Kaori Fukuzawa, Tatsuya Nakano
  　Journal of Computer Chemistry, Japan Vol. 19, pp. 142-145, 2020