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Kitao Lab
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The lab uses computers to observe life phenomena at atomic resolution.
AboutAbout the lab
Seeing life phenomena from the atoms up, by computer.
The Kitao Lab uses computer simulation to study how biomolecules carry out their functions.
Using large-scale simulation, theory, and structural bioinformatics, it studies proteins, nucleic acids, membranes, and assemblies of biomolecules.
Because even complex and diverse life phenomena arise from basic principles such as the laws of physics, they can be understood through physics, chemistry, and mathematics.
Drawing on physics, chemistry, computational science, and information science, the lab clarifies life phenomena from the molecular level.
Key terms
- Molecular dynamics
- A method that calculates the motion of each atom and follows how a molecule changes over time
- Anisotropy
- The property of changing shape easily only in a particular direction
- Structural bioinformatics
- Research that analyzes data on the three-dimensional structures of molecules with information science methods to find shared properties and functions
NewsLab news
Professor Kitao and colleagues received the Biophysics and Physicobiology Paper Award
Succeeded in the artificial evolution of a receptor membrane protein without using cells
Elucidated the structural change of graphene from flat to convex
Elucidated the allosteric network that regulates a drug-target receptor
Elucidated the tandem allosteric effect of the enzyme Sir2
ResearchResearch themes
Using molecular simulation, the lab observes at the atomic level the processes by which biomolecules function. It considers that proteins have "anisotropy," a tendency to change shape easily in particular directions, and that frustration allows their function to be switched on and off.
*Illustrative imageHow biomolecules carry out their functions
Using molecular simulations such as molecular dynamics, the lab reproduces on the computer the processes by which biomolecular systems function, and clarifies the underlying mechanisms at the atomic level.
*Illustrative imageHow biomolecules come together and fall apart
In living organisms, various molecules meet, form complexes, and function. The next reaction occurs when a complex dissociates, but the details are still largely unknown, so the lab investigates them with large-scale simulation.
*Illustrative imageDeveloping simulation methods
Running simulations on the latest computers reveals, at atomic resolution, life phenomena that were previously not understood. The lab works on developing better computational methods suited to new computers.
MembersFaculty
The Kitao Lab's members include faculty, doctoral, master's, and undergraduate students, and secretarial staff.As of 2026
- ProfessorAkio KitaoPublications ↗
- Assistant ProfessorTran Phuoc DuyPublications ↗
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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: “Vmd screenshot” Hwttdz / CC BY-SA 3.0 (cropped)
- How biomolecules carry out their functions: “Simulated structure of the water hexane interface” Cnrowley / CC BY-SA 4.0 (cropped)
- How biomolecules come together and fall apart: “Structure of TAZ-TEAD complex (Mouse) - Protein Data Bank” Protein Data Bank (PDB) / CC0 (cropped)
- Developing simulation methods: “Dutch national supercomputer "Huygens"” Dennis van Zuijlekom / CC BY-SA 2.0 (cropped)
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