Protein folding dynamics study for protein-protein interactions

Protein folding is useful and challenging problem in structural biology. Molecular dynamics (MD)and simulation has proved to be a paramount tool and was widely used to study protein structures, foldingkinetics and thermodynamics and structure-stability-function relationship. It was also used to helpengineering and designing new proteins, and to answer even more general questions for target validation,such as the evolution principle of protein families. MD simulation is still undergoing rapid developments. Thefirst trend is to toward developing new coarse-grained models and studying larger and more complexmolecular systems such as protein-protein complex and their assembling process, and structure; the secondtrend is toward building high resolution protein models and explore more detailed and accurate pictures ofprotein folding and the associated processes.