We are interested in developing and applying computational tools for the study of structure, dynamics and interaction of biomolecules. One current focus is to develop efficient and accurate methods to simulate conformation equlibria in solution, and to apply such methods in force field improvements as well as in functional studies. Another focus is to improve protein design, including statistical energy functions, negative design and modular design.

To test and/or apply these tools, we collaborate with experimentalists (protein dynamics and conformational equilibria), or carry out experiments ourselves (protein sequence design) . For example, we are especially interested in designing highly focused sequence libraries for the efficient screening of new and specific molecular interactions. We are also attempting to integrate such designed/screened interactions with other molecular modules to create artificial signal-processing proteins that can be utilized in synthetic biological systems.


Our Research

Molecular dynamics simulation

Protein design

Synthetic biology