Theoretical and computational studies of the conformational dynamics of proteins to elucidate the functional mechanisms

It has been a common knowledge that protein function is highly relevant to its conformational dynamics. However, the interplay between protein function and the dynamics is less understood except for very few simple systems. In addition, experiments have major limitation in elucidation of the protein dynamics in atomic level due to the complexicity of the system. Therefore, theoretical and computational methods provide a valueable and powerful tool in this key question. We aim to investigate the conformational dynamics of a number of important protein systems to benefit to our insightful understanding and design of new enzymes.