Dr. Cheng’s laboratory aims to develop an interdisciplinary research program centered on Computer Aided Drug Discovery & Design. Closely collaborating with experimental chemists and biologists, our group utilizes a myriad of computational modeling & simulation, and data analytics techniques to understand molecular basis of drug action and to rationally design new drug molecules. Our group also has long-standing interests in: a) developing and applying multiscale computational techniques to investigate the structure, dynamics and function of complex biomolecular (and cellular) systems; and b) bridge large-scale molecular simulation with systems pharmacology (i.e., cellular metabolism and signaling networks) towards a new drug discovery paradigm.