Welcome to New Faculty Member Dr. Lu Wang!


We are excited to announce the latest addition to our prestigious faculty, Dr. Lu Wang, Assistant Professor. Research in her group focuses on using theoretical tools to determine the structure, dynamics and spectroscopy of condensed phase, especially biologically relevant systems. In particular, as linear and non-linear vibrational spectroscopy is a powerful tool in probing the structure and conformational changes of biomolecules, the Wang group will develop theoretical strategies that allow accurate and efficient modeling of vibrational spectroscopy of biological systems, such as nucleic acids. In addition, because electronic and nuclear quantum effects can dramatically alter the structure and dynamics of hydrogen-containing systems, the Wang group will use novel simulation techniques to explore quantum effects in biological systems ranging from ion channels to fluorescent proteins.

Lu enhanced her rich experience during her time spent with two different theoretical chemistry research groups. She conducted her Ph.D. work at the University of Wisconsin-Madison with Professor Jim Skinner, a distinguished member of the chemical physics community, a member of the National Academy of Sciences and an Editor of The Journal of Chemical Physics. As a Center for Molecular Analysis and Design Postdoctoral Fellow, she worked with Professor Tom Markland, a rapidly rising star at Stanford University. Both research groups have a strong emphasis on using quantum mechanics and statistical mechanics to solve chemical and biological problems.

Under Professor Skinner’s supervision, Lu developed simulation-based methods that accurately and efficiently model linear and non-linear vibrational spectroscopy of proteins. She then applied these methods to probe protein unfolding and aggregation processes. In close collaboration with two other research groups at the University of Wisconsin, they made a joint effort to elucidate the structure, dynamics, and spectroscopy of a peptide that is closely related to type 2 diabetes. Thanks to this collaboration, she developed a strong interest in working with experimental groups and learned that theory and simulations can not only uncover the rich information in experimental data, but also discover new structures and mechanisms that are testable by experiments.

During her postdoctoral research, Lu switched her attention to examining quantum fluctuations in condensed phase systems that contain networks of short hydrogen bonds. As classical simulations cannot provide the correct description of these problems, she utilized simulations techniques that incorporate the quantum mechanical nature of both electrons and nuclei. This allowed her to demonstrate that quantum fluctuations can qualitatively and quantitatively change the structure and physical properties of hydrogen bond networks in liquid water as well as an enzyme’s active site. These simulations conventionally have very high computational cost and are made possible by combining a series of recent advances in both simulation algorithms and computer processor architecture.

Dr. Wang is currently seeking enthusiastic and motivated graduate students and postdoctoral researchers to join her team. In addition, as Dr. Wang found her passion for theoretical chemistry when doing undergraduate research with Professor Shuhua Li in Nanjing University in China, she strongly encourages undergraduate students to participate in research. She currently works closely with the Cambridge Crystallographic Data Centre to mentor two undergraduate students.