総説

• 本間光貴, 福澤薫, 加藤幸一郎, "AIとFMO法を融合した医薬品設計と分子間相互作用解析", 実験医学増刊, 142, 143-149 (2024).
• 福澤薫, "FMO法を活用した創薬研究の現状", ファルマシア, 60, 95-100 (2023).
• 福澤薫, "FMO創薬コンソーシアムにおける産学官連携", 生産と技術, 75(3), 62-64 (2023).
• 福澤薫, "量子化学計算による抗体認識メカニズムの解明", 未来社会共創を目指す 研究シーズ集2023 , 大阪大学共創機構, (2023年4月). 日本語 English
• 福澤薫, 渡邉千鶴, 加藤幸一郎, "フラグメント分子軌道計算による構造解析", 日本結晶学会誌, 65, 17-25 (2023).https://doi.org/10.5940/jcrsj.65.17

学術論文

2024

• Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa, "Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations", J. Phys. Chem., B128, 2249-2265 (2024). https://doi.org/10.1021/acs.jpcb.3c05564
• Takayuki Furuish, Sara Taguchi, Siran Wang, Kaori Fukuzawa, Etsuo Yonemochi, "The Development and Characterization of Novel Ionic Liquids Based on Mono- and Dicarboxylates with Meglumine for Drug Solubilizers and Skin Permeation Enhancers", Pharmaceutics, 16, 322 (2024). https://doi.org/10.3390/pharmaceutics16030322
• Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, and Michael J. Schnieders, "Crystal Polymorph Search in the NPT Ensemble via a Deposition / Sublimation Alchemical Path", Cryst. Growth Des., 24(8), 3205-3217 (2024). https://doi.org/10.1021/acs.cgd.3c01358
• Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa, "Prediction of Binding Pose and Affinity of Nelfinavir, a SARS-CoV-2 Main Protease Repositioned Drug by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations", J. Phys. Chem. B, 128(10), 2249-2265 (2024). https://doi.org/10.1021/acs.jpcb.3c05564
• Takayuki Furuish, Sara Taguchi, Siran Wang, Kaori Fukuzawa, Etsuo Yonemochi, "The Development and Characterization of Novel Ionic Liquids Based on Mono- and Dicarboxylates with Meglumine for Drug Solubilizers and Skin Permeation Enhancers", Pharmaceutics, 16, 322 (2024). https://doi.org/10.3390/pharmaceutics16030322
• Siran Wang, Qihui Xu, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi, "Characterization and drug solubilization of arginine-based ionic liquids - Impact of counterions and stoichiometry", Int. J. Pharm, 659, 12428 (2024). https://doi.org/10.1016/j.ijpharm.2024.124228
• Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael J. Schnieders, "Crystal Polymorph Search in the NPT Ensemble via a Deposition / Sublimation Alchemical Path", Cryst. Growth Des., 24(8), 3205-3217 (2024). https://doi.org/10.1021/acs.cgd.3c01358
• Yuki Kitai, Oshi Watanabe, Suguru Ohmiya, Tomoko Kisu, Reiko Ota, Kazuyoshi Kawakami, Hiroshi Katoh, Kaori Fukuzawa, Makoto Takeda, Hidekazu Nishimura, "Detailed analysis of low temperature inactivation of respiratory syncytial virus", Sci. Rep., 14, 11823 (2024). https://doi.org/10.1038/s41598-024-62658-z
• Hironori Saito, Yuma Handa, Mingming Chen, Tilman Schneider-Poetsch, Yuichi Shichino, Mari Takahashi, Daniel Romo, Minoru Yoshida, Alois Furstner, Takuhiro Ito, Kaori Fukuzawa, Shintaro Iwasaki , "DMDA-PatA mediates RNA sequence-selective translation repression by anchoring eIF4A and DDX3 to GNG motifs", Nat. Commun., 15, 7418 (2024). https://doi.org/10.1038/s41467-024-51635-9
• Yudai Kudo, Kana Nakamura, Honoka Tsuzuki, Kotaro Hirota, Mina Kawai, Daisuke Takaya, Kaori Fukuzawa, Teruki Honma, Yuta Yoshino, Mitsuhiro Nakamura, Masaki Shiota, Naohiro Fujimoto, Akira Ikari, Satoshi Endo, "Docosahexaenoic acid enhances the treatment efficacy for castration-resistant prostate cancer by inhibiting autophagy through Atg4B inhibition", Arch. Biochem. Biophys., 760, 110135-110148 (2024). https://doi.org/10.1016/j.abb.2024.110135
• Hirotomo Moriwaki, Yusuke Kawashima, Chiduru Watanabe*, Kikuko Kamisaka, Yoshio Okiyama, Kaori Fukuzawa, Teruki Honma, "FMOe: Preprocessing and Visualizing Package of the Fragment Molecular Orbital Method for Molecular Operating Environment and Its Applications in Covalent Ligand and Metalloprotein Analyses", J. Chem. Info. Model., 18, 6927-6937 (2024). https://doi.org/10.1021/acs.jcim.4c01169
• Katsuki Takebe, Mamoru Suzuki, Yumiko Hara, Takuya Katsutani, Naomi Motoyoshi, Tadashi Itagaki, Shuhei Miyakawa, Kuniaki Okamoto, Kaori Fukuzawa, Hiroko Kobayashi, "New Catalytic Residues and Catalytic Mechanism of the RNase T1 Family", ACS Bio. Med. Chem. Au., 4, 257−267 (2024). https://doi.org/10.1021/acsbiomedchemau.4c00046
• Hiroyuki Yoshida, Keita Teruya, Yasuhiro Abe, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi, Ken-ichi Izutsu, "Effects of glass bead size on dissolution profiles in flow-through dissolution systems (USP 4)", AAPS Pharm. Sci. Tech., 25, 251 (2024). https://doi.org/10.1208/s12249-024-02972-x
• Daisuke Takaya, Shu Ohno, Toma Miyagishi, Sota Tanaka, Koji Okuwaki, Chiduru Watanabe, Koichiro Kato, Yu-Shi Tian, Kaori Fukuzawa, "Quantum chemical calculation dataset for representative protein folds by the fragment molecular orbital method", Sci. Data, 11, 1164 (2024). https://doi.org/10.1038/s41597-024-03999-2
• Lily M. Hunnisett, ..., Kaori Fukuzawa, ..., et al., "The Seventh Blind Test of Crystal Structure Prediction: Structure Generation Methods", Acta Crystallographica Section B, 80, Part 6 (2024). https://doi.org/10.1107/S2052520624007492
• Lily M. Hunnisett, ..., Kaori Fukuzawa, ..., et al., "The Seventh Blind Test of Crystal Structure Prediction: Structure Ranking Methods", Acta Crystallographica Section B, 80, Part 6 (2024). https://doi.org/10.1107/S2052520624008679
• Koji Okuwaki, Naoki Watanabe, Koichiro Kato, Chiduru Watanabe, Naofumi Nakayama, Akifumi Kato, Yuji Mochizuki, Tatsuya Nakano, Teruki Honma, Kaori Fukuzawa, "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", J. Chem. Info. Model., in press, (2024).

2023

• Amiu Shino, Maina Otsu, Koji Imai, Kaori Fukuzawa, Ella Czarina Morishita, "Probing RNA-small molecule interactions using biophysical and computational approaches", ACS Chem. Biol., 18, 2368-2376 (2023). https://doi.org/10.1021/acschembio.3c00287
• Katsuki Takebe, Mamoru Suzuki, Takao Kuwada-Kusunose, Satoko Shirai, Kaori Fukuzawa, Tomoko Takamiya, Narikazu Uzawa, Hiroshi Iijima, "Structural and Computational Analyses of the Unique Interactions of Opicapone in the Binding Pocket of Catechol O-Methyltransferase. A Crystallographic Study and Fragment Molecular Orbital Analyses", J. Chem. Info. Model., 63, 4468-4476 (2023). https://doi.org/10.1021/acs.jcim.3c00331
• Katsuya Okada, Yi Zhou, Noriyasu Hashida, Tatsuya Takagi, Yu-Shi Tian, "The efficacy of Golimumab against non-infectious uveitis: a PRISMA-compliant systematic review and meta-analysis ", Ocul. Immunol. Inflamm., 31(5), 1013-1023 (2023). https://doi.org/10.1080/09273948.2022.2081584
• Zixuan Wang, Yi Zhou, Tatsuya Takagi, Jiangning Song, Yu-Shi Tian, Tetsuo Shibuya, "Genetic algorithm-based feature selection with manifold learning for cancer classification using microarray data", BMC Bioinform. , 24(1), 139 (2023). https://doi.org/10.1186/s12859-023-05267-3
• Shosuke Mizutani, Yi Zhou, Yu-Shi Tian, Tatsuya Takagi, Tadayasu Ohkubo, Satoshi Hattori, "DTAmetasa: An R shiny application for meta-analysis of diagnostic test accuracy and sensitivity analysis of publication bias ", Res. Syn. Met., 14(6) , 916-925 (2023). https://doi.org/10.1002/jrsm.1666
• Hiroto Asano, Yu-Shi Tian, Asuka Hatabu, Tatsuya Takagi, Mikiko Ueda, Kenji Ikeda, "Safety comparisons among monoamine oxidase inhibitors against Parkinson's disease using FDA adverse event reporting system", Scientific reports, 13, 19272 (2023). https://doi.org/10.1038/s41598-023-44142-2
• Koichiro Kato, Ami Yamamoto, Chiduru Watanabe, Kaori Fukuzawa, "Application of Model Core Potentials to Zn- and Mg-containing Metalloproteins in the Fragment Molecular Orbital Method", Chem-Bio Info. J., 23, 14-25 (2023). https://doi.org/10.1273/cbij.23.14
• Chiduru Watanabe, Shigenori Tanaka, Yoshio Okiyama, Hitomi Yuki, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Kaori Fukuzawa, and Teruki Honma, "Quantum Chemical Interaction Analysis Between SARS-CoV-2 Main Protease and Ensitrelvir (Xocova) Compared with Its Initial Screening Hit", J. Phys. Chem. Lett., 14, 3609-3620 (2023). https://doi.org/10.1021/acs.jpclett.2c03768
• Koh Takeuchi, Miki Senda, Yoshiki Ikeda, Koji Okuwaki, Kaori Fukuzawa, So Nakagawa, Mika Sasaki, Atsuo T. Sasaki, and Toshiya Senda, "Functional molecular evolution of a GTP sensing kinase: PI5P4Kβ", FEBS, 290, 4419-4428 (2023). https://doi.org/10.1111/febs.16763
• Qihui Xu, Takayuki Furuishi, Kaori Fukuzawa and Etsuo Yonemochi “Physicochemical Properties and Transdermal Absorption of a Flurbiprofen and Lidocaine Complex in the Non-Crystalline Form” Pharmaceutics, 15, 318 (2023). https://doi.org/10.3390/pharmaceutics15020318

2022

• Masayasu Fujii, Chiduru Watanabe, Kaori Fukuzawa, Shigenori Tanaka “Fragment molecular orbital calculations containing Mg2+ ions: PPlase domain of Cyclophilin G” Chem-Bio Info. J., 55-62 (2022). https://doi.org/10.1273/cbij.22.55
• Mizuki Yamada, Agata Ishikawa, Shun Muramatsu, Takayuki Furuishi*, Kaori Fukuzawa, Etsuo Yonemochi “Study of Orally Disintegrating Tablets Using Erythritol as an Excipient Produced by Moisture-Activated Dry Granulation (MADG)” Pharmaceuticals, 15, 1004 (2022). https://doi.org/10.3390/ph15081004
• Chiaki Handa, Yuki Yamazaki, Shigeru Yonekubo, Noritaka Furuya, Takaki Momose, Tomonaga Ozawa, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi, “Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives” J. Steroid Biochem. Mol. Biol. 222, 106152, (2022). https://doi.org/10.1016/j.jsbmb.2022.106152
• Kyohei Imai, Daichi Takimoto, Ryosuke Saito, Chiduru Watanabe, Kaori Fukuzawa, Noriyuki Kurita. “FMO calculations for zinc metalloprotease: Fragmentation of amino-acid residues coordinated to zinc ion” Chem-Bio Informatics Journal 22 21-25 (2022). https://doi.org/10.1273/cbij.22.21
• Katsuya Okada, Yi Zhou, Noriyasu Hashida, Tatsuya Takagi, Yu-Shi Tian. "The efficacy of Golimumab against non-infectious uveitis: a PRISMA-compliant systematic review and meta-analysis." Ocular Immunology and Inflammation 1-11. (2022) https://doi.org/10.1080/09273948.2022.2081584
• Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, Yoshinobu Akinaga, Biao Ma, Ryo Kanada, Mitsugu Araki, Yasushi Okuno, Yusuke Kawashima, Hirotomo Moriwaki, Norihito Kawashita, Teruki Honma, Kaori Fukuzawa, and Shigenori Tanaka, "Protein–Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy", J. Comp. Chem., 43, 1362-1371 (2022). https://doi.org/10.1002/jcc.26940
• Jia Shi, Riku Kanoya, Yurina Tani, Sodai Ishikawa, Rino Maeda, Sana Suzuki, Fumiya Kawanami, Naoko Miyagawa, Katsuhiko Takahashi, Teruaki Oku, Ami Yamamoto, Kaori Fukuzawa, Motowo Nakajima, Tatsuro Irimura, and Nobuaki Higashi "Sulfated Hyaluronan Binds to Heparanase and Blocks Its Enzymatic and Cellular Actions in Carcinoma Cells" Int. J. Mol. Sci., 23, 5055 (2022). Int. J. Mol. Sci., 23, 5055 (2022). https://doi.org/10.3390/ijms23095055
• Koh Takeuchi, Yoshiki Ikeda, Miki Senda, Ayaka Harada, Koji Okuwaki, Kaori Fukuzawa, So Nakagawa, Hong yang Yu, Lisa Nagase, Misaki Imai, Mika Sasaki, Yu-Hua Lo, Doshun Ito, Natsuki Osaka, Yuki Fujii, Atsuo T. Sasaki, and Toshiya Senda" The GTP responsiveness of PI5P4Kβ evolved from a compromised trade-off between activity and specificity" Structure, 30, 1-14 (2022). https://doi.org/10.1016/j.str.2022.04.004
• Kazue Inaba, Kana Ebihara, Miki Senda, Ryunosuke Yoshino, Chisako Sakuma, Kotaro Koiwai, Daisuke Takaya, Chiduru Watanabe, Akira Watanabe, Yusuke Kawashima, Kaori Fukuzawa, Riyo Imamura, Hirotatsu Kojima, Takayoshi Okabe, Nozomi Uemura, Shinji Kasai, Hirotaka Kanuka, Takashi Nishimura, Kodai Watanabe, Hideshi Inoue, Yuuta Fujikawa, Teruki Honma, Takatsugu Hirokawa, Toshiya Senda, Ryusuke Niwa, "Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti", BMC Biology, 2022, 20, 43. https://doi.org/10.1186/s12915-022-01233-2
• Xiaohan Ma, Kenjirou Higash, Kaori Fukuzawa, Keisuke Ueda, Kazunori Kadota, Yuichi Tozuka, Etsuo Yonemochi, Kunikazu Moribe. "Computational approach to elucidate the formation and stabilization mechanism of amorphous formulation using molecular dynamics simulation and fragment molecular orbital calculation" International Journal of Pharmaceutics, 615, 121477 (2022). https://doi.org/10.1016/j.ijpharm.2022.121477
• Koji Okuwaki, Kazuki Akisawa, Ryo Hatada, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji and Shigenori Tanaka, "Collective residue interactions in trimer complexes of SARS-CoV-2 spike proteins analyzed by fragment molecular orbital method" Appl. Phys. Express 15, 017001 (2022). https://doi.org/10.35848/1882-0786/ac4300
• Kaori Fukuzawa and Shigenori Tanaka, "Fragment Molecular Orbital Calculations for Biomolecules" Curr. Opin. Struct. Biol, 72, 127-134 (2022). https://doi.org/10.1016/j.sbi.2021.08.010
• Takaaki Tatsuguchi, Takehito Uruno, Yuki Sugiura, Kounosuke Oisaki, Daisuke Takaya, Daiji Sakata, Yoshihiro Izumi, Takaya Togo, Yuko Hattori, Kazufumi Kunimura, Testuya Sakurai, Teruki Honma, Takeshi Bamba, Masafumi Nakamura, Motomu Kanai, Makoto Suematsu, Yoshinori Fukui, "Pharmacological intervention of cholesterol sulfate-mediated T cell exclusion promotes antitumor immunity" Biochemical and Biophysical Research Communications, 609, 183-188 (2022). https://doi.org/10.1016/j.bbrc.2022.04.035
• Martin, Yi Zhou, Tatsuya Takagi, Yu-Shi Tian, "Safety, efficacy, and cost-effectiveness of insulin degludec U100 versus insulin glargine U300 in adults with type 1 diabetes: a systematic review and indirect treatment comparison" International Journal of Clinical Pharmacy, (2022). https://doi.org/10.1007/s11096-022-01410-x

2021

• 内海 洋平，梅田 大貴，奥脇 弘次，小畑 繁昭, 中山 尚史，後藤 仁志，古石 誉之，福澤 薫，米持 悦生「FMO結晶エネルギーを用いた結晶構造予測の高精度化―Target XXIIIを例として―」 J. Comput. Chem. Jpn, 20, 92-93 (2021). https://doi.org/10.2477/jccj.2021-0041
• 半田 千彰, 小沢 知永, 福澤 薫, 米持 悦生「化合物のAmes予測におけるGraph Convolutional Networkの特徴評価」 J. Comp. Chem. Jpn, 20, 1-9 (2021). https://doi.org/10.2477/jccj.2020-0015
• Kaori Fukuzawa, Koichiro Kato, Chiduru Watanabe, Yusuke Kawashima, Yuma Handa, Ami Yamamoto, Kazuki Watanabe, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Teruki Honma, "Special Feature of COVID-19 in FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2 Related Proteins" J. Chem. Info. Model. 61, 4594-4612 (2021). https://doi.org/10.1021/acs.jcim.1c00694
• Shigenori Tanaka, Shusuke Tokutomi, Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, and Yuji Mochizuki "Dynamic Cooperativity of Ligand–Residue Interactions Evaluated with the Fragment Molecular Orbital Method" J. Phys. Chem. B, 125, 6501–6512 (2021) https://doi.org/10.1021/acs.jpcb.1c03043
• Agata Ishikawa, Hiroshi Takasaki, Atsushi Sakurai, Takuma Katayama, Koichi Wada, Takayuki Furuishi, Kaori Fukuzawa, Yasuko Obata, Etsuo Yonemochi "Manufacturability and Properties of Granules and Tablets Using the Eco-Friendly Granulation Method Green Fluidized Bed Granulation Compared to Direct Compression" Chem. Pharm. Bull., 69, 447-455 (2021). https://doi.org/10.1248/cpb.c20-00970
• Kazuki Watanabe, Chiduru Watanabe, Teruki Honma, Yu-Shi Tian, Yusuke Kawashima, Norihito Kawashita, Kaori Fukuzawa, Tatsuya Takagi "Computational ab initio interaction analyses between neutralizing antibody and SARS-CoV-2 variant spike proteins using the fragment molecular orbital method" Bull Chem Soc Jpn, 94, 1794-1798 (2021). https://doi.org/10.1246/bcsj.20210104
• Kazuki Watanabe, Chiduru Watanabe, Teruki Honma, Yu-Shi Tian, Yusuke Kawashima, Norihito Kawashita, Tatsuya Takagi, Kaori Fukuzawa "Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation" J. Phys. Chem. Lett., 12, 4059–4066 (2021). https://doi.org/10.1021/acs.jpclett.1c00663
• Chisa Aoki, Xiaohan Ma, Kenjirou Higashi, Yuya Ishizuka, Keisuke Ueda, Kazunori Kadota, Kaori Fukuzawa, Yuichi Tozuka, Kohsaku Kawakami, Etsuo Yonemochi, Kunikazu Moribe "Stabilization mechanism of amorphous carbamazepine by transglycosylated rutin, a non-polymeric amorphous additive with a high glass transition temperature" International Journal of Pharmaceutics, 600, 120491-120501 (2021) https://doi.org/10.1016/j.ijpharm.2021.120491
• Majid Ismail Tamboli, Yushi Okamoto, Yohei Utsumi, Takayuki Furuishi, Siran Wang, Daiki Umeda, Okky Dwichandra Putra, Kaori Fukuzawa, Hidehiro Uekusa, Etsuo Yonemochi "Crystal Structures of Antiarrhythmic Drug Disopyramide and Its Salt with Phthalic Acid" Crystals 11, 379 - 379 (2021). https://doi.org/10.3390/cryst11040379
• Majid Ismail Tamboli, Yohei Utusmi, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi "Crystal Structure of Novel Terephthalate Salt of Antiarrhythmic Drug Disopyramide" Crystals 11, 368-368 (2021). https://doi.org/10.3390/cryst11040368
• Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma, "Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses" Chem. Sci. 12, 4722- (2021). https://doi.org/10.1039/D0SC06528E
• Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki*, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka. "Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations" RSC Advances 11, 3272-3279 (2021). https://doi.org/10.1039/D0RA09555A
• Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka "Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation" Applied Physics Express 14, 027003 - 027003 (2021). https://doi.org/10.35848/1882-0786/abdac6
• Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, Kikuko Kamisaka, Yoshio Okiyama, Hirotomo Moriwaki, Hitomi Yuki, Tomohiro Sato, Noriyuki Kurita, Yoichiro Yagi, Tatsuya Takagi, Norihito Kawashita, Tomonaga Ozawa, Midori Takimoto-Kamimura, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma" FMODB: The world's first database of quantum mechanical calculation for biomacromolecules based on the fragment molecular orbital method" J. Chem. Info. Model., 61, 777-794 (2021). https://doi.org/10.1021/acs.jcim.0c01062
• Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuto Komeiji, Katsunori Segawa, Yuji Mochizuki "Acceleration of environmental electrostatic potential using Cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method" Bul. Chem. Soc. J., 94, 91-96 (2021). https://doi.org/10.1246/bcsj.20200227
• Hiroyuki Yoshida, Keita Teruya, Yasuhiro Abe, Takayuki Furuishi, Kaori Fukuzawa, Etsuo Yonemochi, Ken-ichi Izutsu, "Altered Media Flow and Tablet Position as Factors of How Air Bubbles Affect Dissolution of Disintegrating and Non-disintegrating Tablets Using a USP 4 Flow-Through Cell Apparatus", AAPS PHARMSCITECH, 22(7), (2021). https://doi.org/10.1208/s12249-021-02117-4
• Tatsuya Nakano, Tsuguchika Kaminuma, Toshiyuki Sato, Kaori Fukuzawa, Yutaka Akiyama, Masami Uebayasi, Kazuo Kitaura, "Fragment molecular orbital method: use of approximate electrostatic potential", Chemical Physics Letters 351 (5-6), 475-480, (2021). https://doi.org/10.1016/S0009-2614(01)01416-6
• Kohei Fukuto, Tatsuya Takagi, Yu-Shi Tian, "Predicting the side effects of drugs using matrix factorization on spontaneous reporting database", Scientific reports, 11(1) 23942-23942, (2021). https://doi.org/10.1038/s41598-021-03348-y
• Martin, Yi Zhou, Tatsuya Takagi, Yu-Shi Tian, "Efficacy and safety among second-generation and other basal insulins in adult patients with type 1 diabetes: a systematic review and network meta-analysis", Naunyn-Schmiedeberg's Archives of Pharmacology, 394(10) 2091-2101, (2021). https://doi.org/10.1007/s00210-021-02128-9
• Yusuke Kawashima, Natsumi Mori, Norihito Kawashita, Yu-Shi Tian, Tatsuya Takagi, "Combining self-organizing maps and hierarchical clustering for protein–ligand interaction analysis in post-fragment molecular orbital calculation", Chem-Bio Informatics Journal, 2021, 21, 1-10. https://doi.org/10.1273/cbij.21.1

2020

• Shusuke Tokutomi, Kohei Shimamura, Kaori Fukuzawa and Shigenori Tanaka "Machine learning prediction of inter-fragment interaction energies between ligand and amino-acid residues on the fragment molecular orbital calculations for Janus kinase–inhibitor complex" Chem. Phys. Lett., 757, 137883-137890 (2020). https://doi.org/10.1016/j.cplett.2020.137883
• Koichiro Kato, Teruki Honma, Kaori Fukuzawa "Intermolecular Interaction Among Remdesivir, RNA and RNA-Dependent RNA Polymerase of SARS-CoV-2 Analyzed by Fragment Molecular Orbital Calculation" J. Mol. Graph. Model., 100, 107695-107699 (2020). https://doi.org/10.1016/j.jmgm.2020.107695
• Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, and Shigenori Tanaka "Fragment molecular orbital based interaction analyses on COVID-19 main protease - inhibitor N3 complex (PDB ID:6LU7)" J. Chem. Info. Model., 60, 3593-3602 (2020). https://dx.doi.org/10.1021/acs.jcim.0c00283
• 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, and Teruki Honma "High-precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning" J. Chem. Info. Model., 60, 3361-3368 (2020). https://dx.doi.org/10.1021/acs.jcim.0c00273
• Shigenori Tanaka, Chiduru Watanabe, Teruki Honma, Kaori Fukuzawa, Kazue Ohishi, and Tadashi Maruyama "Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method" J. Mol. Graph. Model., 100, 107650-107662 (2020). https://doi.org/10.1016/j.jmgm.2020.107650
• Hiroki Tanaka, Tatsunari Takahashi, Manami Konishi, Nae Takata, Masaki Gomi, Daiki Shirane, Yuki Yamasaki, Yu Sakurai, Keisuke Ueda, Kenjirou Higashi, Kunikazu Mroibe, Eiji Shinsho, Ruka Nishida, Kaori Fukuzawa, Etsuo Yonemochi, Koji Okuwaki, Yuji Mochizuki, Yuta Nakai, Kota Tange, Hiroki Yoshioka, Shinya Tamagawa, Hidetaka Akita, "Self‐Degradable Lipid‐Like Materials Based on "Hydrolysis accelerated by the intra‐Particle Enrichment of Reactant (HyPER)" for Messenger RNA Delivery" Advanced Functional Materials, 1910575 (2020) https://doi.org/10.1002/adfm.201910575
• 畑田崚, 加藤幸一郎, 奥脇弘次, 福澤薫, 望月 祐志 「カルサイト・ハイドロキシアパタイト結晶表面とペプチドの FMO相互作用解析」 J. Comput. Chem. Jpn., 19, 1-7 (2020). https://doi.org/10.2477/jccj.2019-0030
• Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki "Fragmentation at sp2 carbon in fragment molecular orbital (FMO) method" J. Comput. Chem, 41, 1416-1420 (2020) https://doi.org/10.1002/jcc.26190
• Nanami Hata, Takayuki Furuishi, Majid I. Tamboli, Momiji Ishizaki, Daiki Umeda, Kaori Fukuzawa and Etsuo Yonemochi "Crystal Structural Analysis of DL-Mandelate Salt of Carvedilol and Its Correlation with Physicochemical Properties" Crystals 10, 53 (2020). https://doi.org/10.3390/cryst10010053
• 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 "An integrated approach unravels a crucial structural property for the function of the insect steroidogenic Halloween protein Noppera-bo" J. Biol. Chem., 295, 7154-7167 (2020). https://doi.org/10.1074/JBC.RA119.011463
• Koji Okuwaki, Hideo Doi, Kaori Fukuzawa, Yuji Mochizuki, "Folding simulation of small proteins by dissipative particle dynamics (DPD) with non-empirical interaction parameters based on fragment molecular orbital calculations" Applied Physics Express (APEX), 13, 017002 (2020). https://doi.org/10.7567/1882-0786/ab5e0a
• Yuji MOCHIZUKI, Kota SAKAKURA, Hiromasa WATANABE, Koji OKUWAKI, Koichiro KATO, Naoki WATANABE, Yoshio OKIYAMA, Kaori FUKUZAWA, Tatsuya NAKANO, "Development Status of ABINIT-MP in 2020" Journal of Computer Chemistry, 19(4), 142-145 (2020). https://doi.org/10.2477/jccj.2021-0015
• Daisuke Takaya, Hideaki Niwa, Junko Mikuni, Kana Nakamura, Noriko Handa, Akiko Tanaka, Shigeyuki Yokoyama, Teruki Honma, "Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method" JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 99, 107599-107599 (2020). https://doi.org/10.1016/j.jmgm.2020.107599
• Mohamed O. Radwan, Daisuke Takaya, Ryoko Koga, Kana Iwamaru, Hiroshi Tateishi, Taha F. S. Ali, Akifumi Takaori-Kondo, Masami Otsuka, Teruki Honma, Mikako Fujita, "Interruption of Vif/Elongin C interaction: In silico and experimental elucidation of the underlying molecular mechanism of benzimidazole-based APOBEC3G stabilizers" BIOORGANIC & MEDICINAL CHEMISTRY, 28(8), 115409 (2020). https://doi.org/10.1016/j.bmc.2020.115409
• Asuka Hatabu, Xinhua Mao, Yi Zhou, Norihito Kawashita, Zheng Wen, Mikiko Ueda, Tatsuya Takagi, Yu-Shi Tian, "Knowledge, attitudes, and practices toward COVID-19 among university students in Japan and associated factors: An online cross-sectional survey", PLOS ONE, 15(12) e0244350 (2020). https://doi.org/10.1371/journal.pone.0244350
• Yi Zhou, Siu-wai Leung, Shosuke Mizutani, Tatsuya Takagi, Yu-Shi Tian, "MEPHAS: an interactive graphical user interface for medical and pharmaceutical statistical analysis with R and Shiny", BMC Bioinformatics, 21(1) 183-183 (2020). https://doi.org/10.1186/s12859-020-3494-x
• Kazuki Watanabe, Yusuke Kawashima, Chisato Mukai, Tatsuya Takagi, Yukinori Suwa, Yu-Shi Tian, Norihito Kawashita, "A Comparison between the Cycloadditions of Allenyl- and Vinyl-Cyclopentanes Using Density Functional Theory and GRRM Program", Chemical and Pharmaceutical Bulletin, 68(8), 737-741 (2020). https://doi.org/10.1248/cpb.c20-00144
• Martin, Yi Zhou, Chun-Xu Meng, Tatsuya Takagi, Yu-Shi Tian, "Vonoprazan vs proton pump inhibitors in treating post-endoscopic submucosal dissection ulcers and preventing bleeding: roton pump inhibitors in treating post-endoscopic submucosal dissection ulcers and preventing bleeding", Medicine, 99(9) e19357 (2020). doi: 10.1097/MD.0000000000019357

2019

• Koichiro Kato, Kaori Fukuzawa, and Yuji Mochizuki "Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method" Japanese Journal of Applied Physics 58, 120906 (2019). https://doi.org/10.7567/1347-4065/ab5335
• 望月 祐志, 秋永 宜伸, 坂倉 耕太, 渡邊 啓正, 加藤 幸一郎, 渡辺 尚貴, 奥脇 弘次, 中野 達也, 福澤 薫「ABINIT-MP Openシリーズの最新の開発状況について」J. Comput. Chem. Jpn., 18 129-131 (2019). https://doi.org/10.2477/jccj.2019-0016
• 坂田 千夏, 岡本 有史, 梅田 大貴, 古石 誉之, 福澤 薫*, 米持 悦生 「実験と計算によるイルソグラジン—マレイン酸の結晶構造の予測」 J. Comput. Chem. Jpn., 18 156-157 (2019). https://doi.org/10.2477/jccj.2019-0024
• 中野達也, 望月祐志, 福澤薫, 沖山佳生, 渡邉千鶴 「Bond detached atom (BDA)を共有しているフラグメント間の相互作用エネルギーの補正に関する試みII：ラジカル開裂補正」J. Comput. Aid. Chem., 20, 1-6, (2019). https://doi.org/10.2751/jcac.20.1
• Chiduru Watanabe, Hirofumi Watanabe, Yoshio Okiyama, Daisuke Takaya, Kaori Fukuzawa, Shigenori Tanaka, Teruki Honma "Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules" Chem-Bio Info. J., 19, 5-18 (2019). https://doi.org/10.1273/cbij.19.5
• Andre' Rossberg, Takaya Abe, Koji Okuwaki, Astrid Barkleit, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki and Satoru Tsushima "Destabilization of DNA through interstrand crosslinking by UO22+" Chem. Commun., 55, 2015-2018 (2019). https://doi.org/10.1039/c8cc09329f
• Takaki Tokiwa, Shogo Nakano, Yuta Yamamoto, Takeshi Ishikawa, Sohei Ito, Vladimir Sladek, Kaori Fukuzawa, Yuji Mochizuki, Hiroaki Tokiwa, Fuminori Misaizu and Yasuteru Shigeta, "Development of an analysis toolkit, Analysis FMO, to visualize interaction energies generated by fragment molecular orbital calculations" J. Chem. Inf. Model., 59, 25-30 (2019). https://doi.org/10.1021/acs.jcim.8b00649
• Yoshio Okiyama, Chiduru Watanabe, Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka, "Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies" J. Phys. Chem. B, 123, 957–973 (2019). https://doi.org/10.1021/acs.jpcb.8b09326
• Takayuki Furuishi, Kohei Sekino, Mihoko Gunji, Kaori Fukuzawa, Hiromasa Nagase, Tomohiro Endo, Haruhisa Ueda, Etsuo Yonemochi, "Effect of sulfobutyl ether-β-cyclodextrin and propylene glycol alginate on the solubility of clozapine" Pharmaceutical Development and Technology, 2019, 24(4), 479-486. https://doi.org/10.1080/10837450.2018.1514521
• Shintaro Iwasaki, Wakana Iwasaki, Mari Takahashi, Ayako Sakamoto, Chiduru Watanabe, Yuichi Shichino, Stephen N Floor, Koichi Fujiwara, Mari Mito, Kosuke Dodo, Mikiko Sodeoka, Hiroaki Imataka, Teruki Honma, Kaori Fukuzawa, Takuhiro Ito, Nicholas T Ingolia, "The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA" Molecular cell, 73(4), 738-748 (2019). https://doi.org/10.1016/j.molcel.2018.11.026
• Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, Tatsuya Takagi, "Three-Dimensional Classification Structure–Activity Relationship Analysis Using Convolutional Neural Network", Chemical and Pharmaceutical Bulletin, 67(5), 1-8 (2019). https://doi.org/10.1248/cpb.c18-00757
• 岡良成, 田雨時, 幡生あすか, 高木達也, "小児を中心とした結核予防に対する BCG 効果の メタアナリシス分析" 日本小児臨床薬理学会雑誌, 32(1), 65-81 (2019). 詳細（P.65～）
• Vonoprazan versus proton pump inhibitors in treating post-endoscopic submucosal dissection ulcers and preventing bleeding: Protocol for meta-analysis of randomized controlled trials and observational studies, Martin, Yi Zhou, Chun-Xu Meng, Tatsuya Takagi, Yu-Shi Tian, Medicine, 98(8), e14381 (2019). https://doi.org/10.1097/MD.0000000000014381

2018

• 関 祐哉, 加藤 司, 古石 誉之, 福澤 薫*, 米持 悦生「FMO法によるエストロゲン受容体のリガンド結合特異性解析」J. Comput. Chem. Jpn., 17, 160-162 (2018). https://doi.org/10.2477/jccj.2018-0028
• Yinglei Sheng, Hirofumi Watanabe, Keiya Maruyama, Chiduru Watanabe, Yoshio Okiyama, Teruki Honma, Kaori Fukuzawa, Shigenori Tanaka "Toward good correlation between FMO interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase" Computational and Structural Biotechnology Journal,16, 421-434 (2018). https://doi.org/10.1016/j.csbj.2018.10.003
• Tatsuya Nakano, Kaori Fukuzawa, Yoshio Okiyama, Chiduru Watanabe, Yuto Komeiji, Yuji Mochizuki, "Accuracy of Dimer-ES Approximation on Fragment Molecular Orbital (FMO) Method Chem-Bio Info. J., 18, 119-122 (2018). https://doi.org/10.1273/cbij.18.119
• Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki, Kaori Fukuzawa "Interaction between a single-stranded DNA and a binding protein viewed by the fragment molecular orbital method" Bull. Chem. Soc. Jpn., 91, 1596-1605 (2018) https://doi.org/10.1246/bcsj.20180150
• 新庄 永治, 奥脇 弘次, 土居 英男, 望月 祐志, 古石 誉之, 福澤 薫, 米持 悦生 「X線小角散乱と散逸粒子動力学法を用いた脂質膜およびベシクル形成メカニズムの解明」, J. Comput. Chem. Jpn, 17, 172-179 (2018). https://doi.org/10.2477/jccj.2018-0012
• Yoshio Okiyama, Tatsuya Nakano, Chiduru Watanabe, Kaori Fukuzawa, Yuji Mochizuki and Shigenori Tanaka "Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: Implementation and DNA Study" J. Phys Chem. B, 122, 4457-4471 (2018). https://doi.org/10.1021/acs.jpcb.8b01172
• Keiya Maruyama; Yinglei Sheng; Hirofumi Watanabe, Kaori Fukuzawa, Shigenori Tanaka "Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening" Comp. Theor. Chem, 1132, 23-34 (2018). https://doi.org/10.1016/j.comptc.2018.04.001
• 奥脇弘次, 土居英男, 望月祐志, 小沢拓, 泰岡顕治, 福澤薫, "FMO計算-粗視化シミュレーション連携手法の開発と応用", J. Comp. Chem. Jpn. 17, 144-146 (2018). https://doi.org/10.2477/jccj.2018-0020
• Daisuke Takaya, Koji Inaka, Akifumi Omura, Kenji Takenuki, Masashi Kawanishi, Yukako Yabuki, Yukari Nakagawa, Keiko Tsuganezawa, Naoko Ogawa, Chiduru Watanabe, Teruki Honma, Kosuke Aritake, Yoshihiro Urade, Mikako Shirouzu, Akiko Tanaka, "Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies" BIOORGANIC & MEDICINAL CHEMISTRY, 26(16), 4726-4734 (2018). https://doi.org/10.1016/j.bmc.2018.08.014
• Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, Tatsuya Takagi, Mordred: A molecular descriptor calculator, Journal of Cheminformatics, 10(1), 4 (2018). https://doi.org/10.1186/s13321-018-0258-y
• Yu-Shi Tian, Yi Zhou, Tatsuya Takagi, Masanori Kameoka, Norihito Kawashita, Dengue virus and its inhibitors: A brief review, Chemical and Pharmaceutical Bulletin, 66(3), 191-206 (2018). https://doi.org/10.1248/cpb.c17-00794

著書

• 福澤薫、加藤幸一郎「FMO法を活用したAI創薬」、小長谷明彦監修、革新的AI創薬、株式会社エヌ・ティー・エス、第２章第２節、東京 (2022).
• "Recent Advances of the Fragment Molecular Orbital Method" ed. by Yuji Mochizuki, Shigenori Tanaka and Kaori Fukuzawa, Springer Nature, (2021). https://doi.org/10.1007/978-981-15-9235-5
• Yoshio Okiyama, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka "Taking Water into Account with the Fragment Molecular Orbital Method" in "Quantum Mechanics in Drug Discovery" edited by Alexander Heifetz (Springer Nature, 2020) pp. 105-122. https://doi.org/10.1007/978-1-0716-0282-9
• Kaori Fukuzawa, Yuji Mochizuki, Tatsuya Nakano, Shigenori Tanaka "Application of FMO method to specific molecular recognition of biomacromolecules" in "The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems" edited by D. G. Fedorov and K. Kitaura (Taylor & Francis/ CRC Press, Boca Raton, FL, 2009), pp. 133-170.
• 佐藤文俊、中野達也、望月祐志　編著“プログラムで実践する生体分子量子化学計算” （森北出版、東京、2008）
• 中野達也、谷森奏一郎、加藤昭史、小池上繁、雨宮克樹、福澤薫 “フラグメント分子軌道法入門‐ABINIT-MPによるタンパク質の非経験的量子化学計算‐”，（アドバンスソフト株式会社、東京、2004）
• In silico創薬におけるスクリーニングの高速化・効率化技術, 福澤 薫 (担当:分担執筆, 範囲:スーパーコンピュータを用いたFMO研究の実際), 技術情報協会.

受賞歴 & Press Release

2024

• 量子生命情報薬学分野 福澤薫教授の研究グループが第11回 HPCIシステム利用研究課題 優秀成果賞を受賞しました。詳細
• 博士学生宮川柊兵さんは、CBI2024学会にて、Like! Poster Awardを受賞しました。CBI2024; 詳細
• タンパク質の代表的な「形」を網羅したFMOデータセットを公開 -創薬AIのさらなる加速に向けて- Press Release 1; Press Release 2