R-CCS Cafe 第231回 第3部

Proteins, often called "molecular machines," function dynamically like machines. The three-dimensional structure at the atomic level, which is often experimentally determined, is considered a snapshot, and proteins are in dynamic motion at room temperature. Molecular dynamics simulation is a computational method to theoretically calculate such dynamic motions of proteins and is one of important applications in high performance computing. In this talk, I would like to introduce some of the results of molecular dynamics simulations performed in our group.