The Theoretical and Computational Chemistry Laboratory employs molecular dynamics (MD) calculations to study the physical properties of collective molecular systems in biomaterials and other materials. Many phenomena we encounter in daily life emerge from the interactions of molecules. MD calculations serve as a potent tool, enabling us to analyze these phenomena at a molecular level by simulating real-world systems. We are tirelessly working to shed light on phenomena related to proteins, viruses, and polymeric materials using simulation methodologies (MD calculations) and high-performance computing resources, such as “Fugaku”. Our research is highly innovative, and we are developing unique methodologies and software to accomplish our objectives.
For Students
The Theoretical and Computational Chemistry Laboratory is a newly established lab, having started in April 2023. We are actively seeking individuals to join us in building this lab from the ground up. We understand that, even after reading our website or research materials, it can be challenging to envision how specific research will proceed. You may have concerns, such as, “I’ve never done programming before, can I really do it?” or “The theory seems too complex for me.” Such thoughts are not uncommon. However, it’s essential to remember that research inherently involves tackling challenging tasks. By definition, research is an adventurous and imaginative endeavor in which one confronts challenges no one else in the world has yet faced. Whether you “can” or “can’t” isn’t the main point. What truly matters is the desire to discover something new. If our research interests you, we welcome you to visit our laboratory.