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Anne Leonhard

Anne C. Leonhard


B.S. in Chemical Engineering and Computational Science, Rose-Hulman Institute of Technology, 2017 (Minor in Computer Science)

Ph.D. in Chemical Engineering, University of Notre Dame, expected 2022


My research: Host-guest binding dynamics. Within this broad category, I pursue two branches of research, one an application-driven approach and the other a methods development approach.

First, I apply molecular dynamics-based advanced sampling simulation methods to host-guest systems of interest. These systems are often chosen for their applicability to drug delivery, toxin removal, and sensor development - a current interest is cucurbit-7-uril-hosted systems. These simulations allow us to view and understand the dynamics of the binding process between the host and guest molecule, as well as obtain key binding constants such as binding affinity. Using these simulations, we gain insight into what conditions will support strong binding (or unbinding) behavior, allowing for the design of optimal molecules for our applications.

Second, I develop advanced sampling simulation methods to apply to host-guest systems. As host-guest systems can be large and complex, current methods are often ill-suited to show the binding dynamics we want to see in computationally-reasonable time frames. Therefore, I work to develop new methods - some entirely novel, others an extension of current advanced sampling methods - that will allow us to obtain accurate binding information for increasingly-complicated host-guest systems.

My career goals: I would like to bring both my expertise in biomolecular simulation and my computational method development experience to a job in early-stage research and development at a pharmaceutical company. Ultimately, I'd like to utilize simulation to screen potential new drug molecules for further research in a high-throughput way, making the research process more efficient.


26 students and alumni win NSF fellowships or honorable mentions

May 2, 2019

The National Science Foundation (NSF) recently announced the winners of its 2019 Graduate Research Fellowship Program (GRFP), with 14 University of Notre Dame students and alumni winning the highly coveted award and another 12 receiving honorable mentions.