The University of Tokyo · Biochemistry, Genetics and Molecular Biology
Professor Yuji Mochizuki's research lab specializes in computational quantum chemistry and molecular simulation, focusing on large-scale biomolecular systems and functional materials. The lab develops and applies advanced quantum mechanical methods—particularly the fragment molecular orbital (FMO) approach—to study electronic interactions, binding affinities, and reaction mechanisms in complex systems such as protein-ligand complexes, viral enzymes, and polymer electrolytes. Their work bridges theoretical chemistry with practical applications in drug discovery, nanotechnology, and clean energy materials. The lab emphasizes high-performance computing to enable accurate, ab initio simulations of systems with thousands of atoms.
Figures are computed from collected data and may differ slightly.
Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnolog
The worldwide spread of COVID-19 (new coronavirus found in 2019) is an emergent issue to be tackled. In fact, a great amount of works in various fields have been made in a rather short period. Here, we report a fragment molecular orbital (FMO) based interaction analysis on a complex between the SARS-CoV-2 main protease (Mpro) and its peptide-like inhibitor N3 (PDB ID: 6LU7). The target inhibitor molecule was segmented into five fragments in order to capture site specific interactions with amino
Trivalent actinides and their lanthanide homologues are being scrutinized for their potential health risk when ingested as a result of a range of industrial activities such as mining. Importantly, these ions are known to exhibit high affinity towards calmodulin (CaM). In case of their inadvertent uptake, the holoproteins that are occupied by these cations may block signal transduction pathways or increase the concentration of these ions in intact cells, which could lead to accumulation in human
Open papers in the app to read, cite, and organize with AI.
