Elucidation of functions of proteins in terms of dynamical interactions between proteins and water molecules

点击翻译按钮获取中文摘要

Functions of proteins can be understood in terms of the way of how the proteins response to external stimuli and consecutive chemical reactions and conformational changes triggered by the stimuli. For these chemical reactions and conformational changes, the surrounding water molecules play an important role. Here, molecular mechanisms of how the surrounding water molecules assist or hinder the conformational changes of a peptide, which has the similar properties as proteins, is elucidated in terms of energetics, Lagrangian Coherent Structure, Koopman operator.