- Associate Dean for Interdisciplinary Studies and Faculty Development, University of Notre Dame
- Professor, University of Notre Dame
- Associate Professor, University of Notre Dame
- Assistant Professor, University of Notre Dame
- Postdoctoral Research Associate, University of Wisconsin
- Ph.D. in Chemistry, Yale University
- Sc.B. in Chemistry, Brown University
- Thomas P. Madden Award
- 2019, 2012
- Rev. Edmund P. Joyce, C.S.C. Award for Excellence in Undergraduate Teaching
- Fellow, American Chemical Society
- Director of Graduate Studies, University of Notre Dame
- Kavli Fellow, National Academies of Science and Alexander von Humboldt Foundation
- Sloan Research Fellowship
- NSF CAREER Award
- Camille and Henry Dreyfus New Faculty Award
- Ruth L. Kirchstein National Research Service Award
Aqueous acids, bases, and salts. Aqueous solutions containing acids, bases, and salts play an important role in many chemical, biological, and environmental processes. The Corcelli lab uses simulations to reveal the structure, dynamics, and transport of ions in aqueous electrolytes with atomistic resolution. In particular, this project aims to achieve a detailed molecular-level understanding of the role of counterions, ion-pairing, and solvent-shared ion pairs on the mobility of ions in solution, which is especially relevant to emerging battery technologies using aqueous electrolytes. State-of-the-art calculations of infrared spectra validate the simulations and uncover the spectroscopic signatures of structural and dynamical motifs in aqueous acids, bases, and salts.
Biomolecular binding. The interactions of proteins with other proteins and the binding of proteins and RNA to DNA are essential to biological function. Moreover, the binding of small molecules to biomolecules forms the basis of many pharmacological interventions. However, the detailed molecular mechanism for these critical interactions and binding processes is not well understood. Leveraging graphics processor unit (GPU) acceleration and advanced sampling algorithms like the weighted ensemble method, the Corcelli lab is using atomistic simulations with explicit solvent to investigate the mechanism of drug complexation to DNA and the binding of a T cell receptor (TCR) protein to the major histocompatibility complex (MHC). These studies are elucidating the mechanism of biomolecular binding with unprecedented detail.
- De Oliveira, D. M., Bredt, A. J., Miller, T. C., Corcelli, S. A., Ben-Amotz, D. "Spectroscopic and Structural Characterization of Water-Shared Ion-Pairs in Aqueous Sodium and Lithium Hydroxide" 2021 Journal of Physical Chemistry B, 125 (5), pp. 1439-1446. DOI:10.1021/acs.jpcb.0c10564.
- Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J. -., Corcelli, S. A., Dijkstra, A. G., Feng, C. -., Garrett-Roe, S., Ge, N. -., Hanson-Heine, M. W. D., Hirst, J. D., Jansen, T. L. C., Kwac, K., Kubarych, K. J., Londergan, C. H., Maekawa, H., Reppert, M., Saito, S., Roy, S., Skinner, J. L., Stock, G., Straub, J. E., Thielges, M. C., Tominaga, K., Tokmakoff, A., Torii, H., Wang, L., Webb, L. J., Zanni, M. T. "Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction" 2020 Chemical Reviews, 120 (15), pp. 7152-7218. DOI:10.1021/acs.chemrev.9b00813.
- Cracchiolo, O. M., Geremia, D. K., Corcelli, S. A., Serrano, A. L. "Hydrogen Bond Exchange and Ca2+Binding of Aqueous N-Methylacetamide Revealed by 2DIR Spectroscopy" 2020 Journal of Physical Chemistry B, 124 (32), pp. 6947-6954. DOI:10.1021/acs.jpcb.0c02444.
- Silski-Devlin, A. M., Petersen, J. P., Liu, J., Corcelli, S. A., Kandel, S. A. "Methylisatin Structural Isomers Have Different Kinetic Pathways to Self-Assembly" 2020 Journal of Physical Chemistry C, 124 (32), pp. 17717-17725. DOI:10.1021/acs.jpcc.0c05456.
- Zhang, X. -., Brantley, S. L., Corcelli, S. A., Tokmakoff, A. "DNA minor-groove binder Hoechst 33258 destabilizes base-pairing adjacent to its binding site" 2020 Communications Biology, 3 (1), DOI:10.1038/s42003-020-01241-4.
- Kananenka, A. A., Yao, K., Corcelli, S. A., Skinner, J. L. "Machine Learning for Vibrational Spectroscopic Maps" 2019 Journal of Chemical Theory and Computation, 15 (12), pp. 6850-6858. DOI:10.1021/acs.jctc.9b00698.