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Quantum Life Informatics and Pharmaceutical Sciences Lab
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A lab that uses quantum chemical calculations to understand life phenomena and applies the findings to drug discovery.
AboutAbout the lab
Exploring life phenomena and drug discovery through quantum chemical calculations
The Quantum Life Informatics and Pharmaceutical Sciences Lab uses quantum chemical calculations to study the dynamics of biopolymers such as proteins, nucleic acids, and lipids at the atomic and molecular level.
The lab applies the results to elucidating life science phenomena and designing drug molecules.
By building a data infrastructure using the supercomputer Fugaku and applying artificial intelligence (AI), the lab aims to achieve the digital transformation (DX) of life science research based on quantum chemistry.
The lab also works on analyzing the efficacy and side effects of drugs, epidemiological studies, and software development.
Key terms
- Quantum chemical calculations
- Computational methods that, based on the fundamental laws of physical chemistry, study the behavior of biopolymers at the atomic and molecular level
- FMO method
- The fragment molecular orbital method. A method developed in Japan that treats an entire protein quantum-chemically and evaluates the interactions in molecular complexes
- In silico drug discovery
- A drug discovery approach in which candidate compounds for drugs are designed and predicted on a computer
NewsLab news
View More ↗ResearchResearch themes
Life science phenomena arise from the behavior of molecules and the interactions between them. Centered on quantum chemical calculations, this lab clarifies the dynamics of biopolymers at the atomic and molecular level and applies the results to elucidating life science phenomena and designing drug molecules.
*Illustrative imageStructural Life Science Explored Through Quantum Chemical Calculations
Using the FMO method, a quantum chemical calculation method developed in Japan, the lab predicts drug–protein binding, analyzes protein–protein interactions, analyzes nucleic acid systems such as RNA, and runs simulations that combine lipid membranes and membrane proteins. It does this in collaboration with experimental researchers in fields such as structural biology.
*Illustrative imageDesigning Candidate Compounds Through In Silico Drug Discovery
Mainly at the exploratory stage of drug discovery, the lab designs and predicts drug candidate compounds on a computer. To develop new and more accurate drug design methods, it aims to improve prediction accuracy by, for example, incorporating large amounts of precise FMO interaction energies.
Analysis of Drug Efficacy and Side Effects, and Epidemiological Studies
The lab conducts meta-analyses of clinical trial results, builds cost-effectiveness models, and mines side-effect databases. It also develops user-friendly software and tools.
MembersFaculty
The members of the Quantum Life Informatics and Pharmaceutical Sciences Lab consist of faculty, secretaries, and doctoral, master's, and undergraduate students.As of 2026
- ProfessorKaori Fukuzawa
- LecturerDaisuke Takaya
- Assistant ProfessorTian Tian
- Project Assistant ProfessorHiroto Asano
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Pleiades supercomputer racks 1” Oleg Alexandrov / CC BY-SA 4.0 (cropped)
- Structural Life Science Explored Through Quantum Chemical Calculations: “Quantum Hydrogen” UCL Mathematical & Physical Sciences from London, UK / CC BY-SA 2.0 (cropped)
- Designing Candidate Compounds Through In Silico Drug Discovery: “Docking representation 2” Scigenis / CC BY-SA 4.0 (cropped)
- Related lab (Toxicology Lab (Medical and Hygienic Pharmaceutical Sciences)): “Toxicology Lab” Majordoc / CC BY-SA 4.0 (cropped)
- Related lab (Biological Structure and Function Analysis Lab): “MiTeGen Crystal Mounts” Henrysz / CC BY 4.0 (cropped)
- Related lab (Functional Molecule Manufacturing Chemistry Lab (Chemical Pharmaceutical Sciences Area)): “Pipettes and Gay-Lussac burette (Alessandri 1895.3-7)” valeg96 / Public domain (cropped)
- Related lab (Quantitative Biophysical Chemistry Lab (Chemical Pharmaceutical Sciences Area)): “Orthogonal views of cytoplasmic capping protein superposed onto its homolog CapZ” Martin Kollmar / CC BY-SA 3.0 (cropped)
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