to study the relationship between protein structure and its function,
mainly by using molecular dynamics simulation.
Free Energy Calculation
protein and protein/chemical compound/nucleic acid, by using free
energy perturbation, thermodyamic integration, MM-PB(GB)SA, linear
interaction energy method, linear response approximation method, and so
on, and development of novel, rational and effective method.
in-depth understanding the protein-protein interaction network in the
intracellular signal transduction.
development of the effective molecule (e.g. artificial protein, peptide
and so on) , such that with higher binding
affinity than original one, by computational approach.