报告题目：Simulation Studies of Biointerfaces
报告人：Tao Wei, Assistant Professor
Understanding interfacial phenomena is crucial to the development of functional materials and biotechnologies. My lab focuses on fundamental studies of interfacial phenomena (surface wetting, adsorption, docking, protein-ligand binding, charge transfer, surface polarization, self-assembling and complex interfacial chemical reactions) for applications in functionalized surfaces, membrane, biomaterials and nanomaterials. To achieve structure-function design, we combine our in-house developed multiscale simulation framework (quantum, atomistic, mesoscopic and continuum scales) with Statistical Mechanics theories, 3D visualization tools and experiments at the interface between engineering, chemistry, physics and biology. Two projects will be presented to illustrate how we approach the different aspects of interfacial phenomena. The first work demonstrated the development of a biosensing technique to measure protein-ligand binding affinity through electrode surfaces’ polarization in relevant physiological condition, which will have significant applications in drug discovery. The second project studied emergent electrical properties of multi-heme cytochrome proteins based on Marcus ET theory from quantum to upper scales. Our simulations showed that direct ET across a multi-heme protein is affected by the adsorbed protein’s orientation and structure. Mainly driven by the gold surface’s dehydration, a multiheme cytochrome protein is most probably adsorbed orienting the ET terminal (heme5) onto the Au(111) surface, which yields a pathway for ET between the substrate and the aqueous environment.
Tao Wei is an assistant professor in the Chemical Engineering Department at Howard University. Wei received his Ph.D. in Chemical Engineering (CHE) and Materials Science from the University of Southern California. He did his postdoctoral research in the Biomedical Engineering Department at Northwestern University and CHE at the University of Pennsylvania. He has made significant advances in the field of multiscale simulations. Currently, his research focuses on employing quantum and atomistic simulations in the development of functional materials and biotechnologies. His group is supported by several grants including NSF CAREER Award (2019), XSEDE, TACC, etc. He has published 25 papers in a series of well-known journals such as ACS Central Science, JPC Letters, JCTC, Langmuir, Appl. Phys. Lett., etc. More details can be found at https://taoweilab.weebly.com/.