1. Build a computational model for proteins based on reported crystal structure; 2. Develop MD and other methods to simulate the interactions between bio-macromolecules including proteins, DNAs, and RNAs, so as to direct protein engineering; 3. Predict protein structures and search for new proteins on the basis of sequence homology; 4. Coordinate with experimental team to efficiently advance the projects; 5. Report the work progress and plans routinely.