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Theoretical Chemistry Lab
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A lab that uses computers to unravel the chemical reactions of biomolecules and solutions.
AboutAbout the lab
Recreating how molecules work inside a computer.
The lab theoretically studies chemical reactions in condensed phases, such as in solution and within biomolecules, and the mechanisms of the molecular functions they bring about.
Based on the quantum chemistry and statistical thermodynamics of matter, the lab aims to understand the mechanisms of chemical phenomena in solution and within biomolecules by constructing them in the virtual space of a computer.
Key terms
- Quantum chemistry
- A field that calculates the behavior of electrons with quantum mechanics to investigate the properties and reactions of molecules
- Statistical thermodynamics
- A discipline that treats the behavior of large assemblies of molecules using statistical approaches
- Molecular dynamics
- A method that simulates the motion of each individual molecule over time on a computer
- Molecular motor
- A protein that moves by producing force using the energy of chemical reactions
ResearchResearch themes
Using molecular simulations that combine ab initio quantum chemistry methods with molecular dynamics simulations, the lab studies chemical reactions and molecular functions in condensed phases.
*Illustrative imageTheory of Chemical Reactions in Condensed Phases
The lab develops new hybrid molecular simulations that combine quantum chemistry methods with statistical thermodynamic approaches based on molecular dynamics simulation, and works to elucidate and design molecular functions that arise from the dynamic flexibility of molecules.
*Illustrative imageMolecular Functions of Photoreceptor Proteins
Photoreceptor proteins efficiently convert light energy into chemical energy or information. Using molecular simulations, the lab works to elucidate the mechanisms of these light-driven molecular functions and to design protein variants with new optical properties.
*Illustrative imageMolecular Functions of Molecular Motor Proteins
Life activity is sustained by biomolecules making mechanical motions using the energy of chemical reactions. Using molecular simulations, the lab investigates how molecular motor proteins convert energy between chemical and mechanical forms.
MembersFaculty
The members of the Theoretical Chemistry Lab consist of faculty, project researchers, research trainees, support staff, and doctoral and master's students.As of 2026
- ProfessorShigehiko Hayashi
- Associate ProfessorYuki Kurashige
- Assistant ProfessorTakeshi Yamamoto
- Assistant ProfessorYoshio Nishimoto
- Program-Specific Assistant ProfessorTakuma Ito
VoicesStudent voices
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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: “Bovine F1-ATPase inhibited by DCCD (dicyclohexylcarbodiimide) PDB 1e79” Emw / CC BY-SA 3.0 (cropped)
- Theory of Chemical Reactions in Condensed Phases: “Carbon dioxide and water” Tommy animator / CC BY-SA 4.0 (cropped)
- Molecular Functions of Photoreceptor Proteins: “Rhodopsin-transducin” Dpryan at English Wikipedia / Public domain (cropped)
- Molecular Functions of Molecular Motor Proteins: “018-Myosin-1b7t” David Goodsell / CC BY 3.0 (cropped)
- Related lab (Active Matter Lab): “DNA Origami Triangular” Matthias A. Fenner / CC BY-SA 4.0 (cropped)
- Related lab (Solid-State Properties Chemistry Lab): “Proton conduction superionic ice” Goran tek-en / CC BY-SA 4.0 (cropped)
- Related lab (Statistical Physics and Dynamics Lab): “Phase separation in Kupchan partitioning” Ikramul Hasan Imran / CC BY 4.0 (cropped)
- Related lab (Inorganic Materials Chemistry Lab): “General structure of Metal-organic frameworks” Russo V, Hmoudah M, Broccoli F, Iesce MR, Jung O-S and Di Serio M (2020) / CC BY 4.0 (cropped)
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