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Singular spectrum transformation for detecting molecular motion mode change of protein systems

Although molecular dynamics (MD) simulations are a powerful approach for investigating the dynamics of molecules including proteins, it remains difficult to automatically detect a mode change in motion. In this study, we propose a method to detect mode changes in motion based on the singular spectrum transformation of a single collective coordinate. It was found that this method could detect the motion mode change in protein systems even when the amplitude change in the collective coordinate was small.