Computational chemistry × natural product biosynthesis
Hajime Sato The University of Tokyo
Associate Professor, The University of Tokyo
Approach
Decoding how nature builds its molecules
Plants and microbes assemble complex natural products through fleeting intermediates that can never be isolated. We reveal what happens behind the scenes by combining computational chemistry, informatics and experiment.
01
Reading mechanisms with quantum chemistry
DFT calculations trace carbocation rearrangement cascades and transition states atom by atom, predicting and validating biosynthetic pathways.
02Seeing enzymes through simulation and AI
Molecular dynamics, QM/MM and conformational search — now augmented by machine learning — reveal how enzymes control reactivity, guiding engineering and design.
03Proving it together with experiment
Working closely with synthetic and biochemical experiments, we test the hypotheses that computation generates. This back-and-forth opens new natural product chemistry.
News
News
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FundingSelected for JST PRESTO for the second time (research area: Innovation in R&D Processes).
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PaperOur collaborative work appeared in Nature Catalysis.
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FundingAwarded a JSPS Grant-in-Aid for Challenging Research (Exploratory).
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FundingSelected for AI for Science (SPReAD).
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Hajime Sato has been promoted to Associate Professor.
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PaperOur work appeared in JOC and was selected for the cover.
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Hajime Sato moved to the Computational Biology Laboratory, Graduate School of Agricultural and Life Sciences, the University of Tokyo.
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TalkInvited lecture at TERPNET 2025, the international terpene conference, in Brisbane, Australia.
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HonorRintaro Gemma (M2) received the Engineering Department Encouragement Award.
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PaperOur collaboration with the University of Tokyo appeared in JACS Au and was selected for the cover.
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PaperOur paper in Chem. Pharm. Bull. was selected for the cover.
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PaperA press release was issued for our collaboration with Niigata University.
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AwardRintaro Gemma (M2) received the Student Presentation Award at the 144th Annual Meeting of the Pharmaceutical Society of Japan.
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FundingAwarded a JSPS Grant-in-Aid for Scientific Research (B).
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HonorA B4 student in our group won the Best Graduation Thesis Presentation Award (1st place) in the Department of Applied Chemistry.
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HonorAn M2 student in our group won an Excellent Presentation Award at the master's thesis presentations of the Applied Chemistry course.
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HonorMoe Nakano and Rintaro Gemma (M1) won Excellent Presentation Awards at the interim master's thesis presentations.
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WorkshopA joint research meeting with the Chiba Institute of Technology was held at Chateraise Hotel Nirasaki no Mori.
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TalkOnline award commemorative lecture, Kanto Branch of the Pharmaceutical Society of Japan.
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TalkOutreach lecture at Shizuoka Johoku High School.
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SeminarProf. Tomohisa Kuzuyama (Graduate School of Agricultural and Life Sciences, the University of Tokyo) gave a lecture in our laboratory.
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TalkInvited lecture at the Faculty of Pharmaceutical Sciences, Tokyo University of Science.
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TalkInvited lecture for the SSH program at Kofu Minami High School, Yamanashi.
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WorkshopLecturer at the Workshop on Quantum Chemical Calculations, School of Pharmaceutical Sciences, the University of Tokyo.
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PaperA paper by Moe Nakano and Rintaro Gemma (M1) appeared in Beilstein J. Org. Chem.
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PaperOur collaboration with the University of Tokyo appeared in J. Org. Chem.
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TalkInvited lecture at the Haraguchi group, Department of Applied Chemistry, Chiba Institute of Technology.
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PaperA paper by Moe Nakano (M1) appeared in Org. Biomol. Chem.
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PaperOur collaboration with the University of Tokyo appeared in JACS Au.
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AwardReceived the JAICI Award from the Japan Association for International Chemical Information.
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TalkPresented at the Japan-German Joint Symposium on Natural Product Biosynthesis, Kyoto, 2023.
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TalkAward lecture at the 143rd Annual Meeting of the Pharmaceutical Society of Japan.
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HonorMoe Nakano (B4) won the Best Graduation Thesis Presentation Award (1st place).
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TalkKeynote lecture at the Predictive Biosynthesis symposium, JSBBA Annual Meeting 2023.
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FundingSelected for the Inamori Research Grants 2023.
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HonorAn M1 student in our group won 1st place at the interim master's thesis presentations of the Applied Chemistry course.
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HonorReceived the President's Special Commendation for Outstanding Researchers (FY2022).
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AwardReceived the PSJ Award for Young Scientists (FY2023) from the Pharmaceutical Society of Japan.
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PaperA paper by Moe Nakano (B4) appeared in Chem. Eur. J.
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PaperOur collaboration with Hokkaido University appeared in J. Am. Chem. Soc.
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FundingAwarded a research grant from the Astellas Foundation for Research on Metabolic Disorders.
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FundingSelected for the FY2022 Yamanashi Prefecture Young Researcher Encouragement Program (Satoshi Omura Fund for Human Resource Development).
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FundingAwarded a University of Yamanashi Grant for Exploratory Research Trials.
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FundingJoined the Predictive Biosynthesis project as a co-investigator (Grant-in-Aid for Transformative Research Areas A).
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PaperA new paper appeared in J. Org. Chem.
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FundingAwarded a JSPS Grant-in-Aid for Early-Career Scientists.
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FundingAwarded a research grant from the Uehara Memorial Foundation.
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FundingAwarded a research grant from the Terumo Life Science Foundation.
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TalkInvited lecture at the GTR Chemistry Workshop 2021, ITbM, Nagoya University.
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AwardReceived the Grand Prize in the Awards for Young Researchers of the University of Yamanashi.
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TalkAward lecture at the 23rd Symposium on the Application and Development of Natural Medicines.
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PaperOur international collaboration with Prof. Matsuda (City University of Hong Kong) appeared in JACS.
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PaperOur paper on spiroviolene biosynthesis in Chem. Pharm. Bull. was selected as a Featured Article.
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FundingSelected as a JST PRESTO researcher (FY2021 new projects).
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PaperOur study on unstable secondary carbocations was featured on the cover of JACS Au.
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AwardReceived the Research Encouragement Award from the Division of Natural Medicines, the Pharmaceutical Society of Japan.
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MediaAn interview article with Hajime Sato was published on Chem-Station.
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FundingSelected as a Leading Initiative for Excellent Young Researchers (LEADER) fellow by MEXT.
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Hajime Sato joined the University of Yamanashi and the Sato Laboratory was launched.
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PaperOur study on the biosynthesis of the brasilane skeleton was featured on the cover of JACS.
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PaperOur study on indole diterpenes appeared in Angew (with the University of Tokyo and Hokkaido University).
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PaperOur study on 8π-6π electrocyclization appeared in Angew (with the University of Tokyo and Iwate Medical University).
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PaperOur study on the structural diversity of natural products appeared in Angew (with the University of Tokyo).
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PaperOur study on a meroterpenoid oxidase appeared in JACS (with the University of Tokyo).
Highlights
Featured on the cover
A full list of papers, conference presentations and grants is on the publications page.
