Okazaki-lab,Department of Materials Chemistry, Graduate School of Engineering, Nagoya University

Japanese

Research

Complex and large-scale molecular assemblies such as viruses, lipid bilayers, micelles, polymers, and some other interesting systems have been investigated at a molecular level based on molecular dynamics (MD) calculations. The first three systems are self organized in solutions by weak interactions such as hydrogen bonds and hydrophobic interactions, where the solvent water plays a very important role. To solve these problems, three types of MD calculations have been done in our group, all-atomistic MD, multi-scale MD, and quantum dynamics calculations. Further, highly parallelized general purpose molecular dynamics simulation program (MODYLAS) has been developed for very large systems describing motion of ten million atoms using K-computer, one of the biggest supercomputers in the world equipped with 80,000 nodes and 640,000 cores.


I. ALL-ATOMISTIC MD CALCULATIONS

Ⅱ. MULTI-SCALE MODELING

Ⅲ. QUANTUM DYNAMICS CALCULATIONS

Ⅳ. DEVELOPMENT OF MODYLAS

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