Analysis of motion features for molecular dynamics simulation of proteins

► A new feature extraction method by the wavelet transform enables us to perform the time series analysis of proteins. ► We find that the dynamics of TLL takes place not only within a single potential well but also wanders around multiple conformations. ► Correlation of the collective motion is studied between the secondary structures. ► Collective motion involving the conformational change does not affect much the structures related to the function of the protein.