Steven Corcelli

Research Interests

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.

Selected Publications

• Shi, K. J.; Vasconez, N.; Corcelli, S. A. and Smith, B. D. "Inhibited Hydrolysis of 4-(N,N-Dimethylamino)Aryl Imines in a Weak Acid by Supramolecular Encapsulation Inside Cucurbit[7]uril" 2025 Journal of Organic Chemistry, 90 (24), pp.8309–8318. DOI: 10.1021/acs.joc.5c00774.
• Ma, J. Q.; Ayres, C. M.; Brambley, C. A.; Chandran, S. S.; Rosales, T. J.; Perera, W.; Eldaly, B.; Murray, W. T.; Corcelli, S. A.; Kovrigin, E. L.; Klebanoff, C. A. and Baker, B. M. "Dynamic Allostery in the Peptide/MHC Complex Enables TCR Neoantigen Selectivity" 2025 Nature Communications, 16 (1), 849. DOI: 10.1038/s41467-025-56004-8.
• Heiner, B. R.; Handy, K. M.; Devlin, A. M.; Soucek, J. L.; Pittsford, A. M.; Turner, D. A.; Petersen, J. P.; Oliver, A. G.; Corcelli, S. A. and Kandel, S. A. "Enantiopure Molecules Form Apparently Racemic Monolayers of Chiral Cyclic Pentamers" 2024 Physical Chemistry Chemical Physics, 26 (39), pp.25430–25438. DOI: 10.1039/d4cp02094d.
• Brossard, E. E. and Corcelli, S. A. "Mechanism of Daunomycin Intercalation into DNA from Enhanced Sampling Simulations" 2024 Journal Of Physical Chemistry Letters, 15 (21), pp.5770–5778. DOI: 10.1021/acs.jpclett.4c00961.
• Ayres, C. M.; Corcelli, S. A. and Baker, B. M. "The Energetic Landscape of Catch Bonds in TCR Interfaces" 2023 Journal of Immunology, 211 (3), pp.325-332. DOI: 10.4049/jimmunol.2300121.
• Brossard, E. E. and Corcelli, S. A. "Molecular Mechanism of Ligand Binding to the Minor Groove of DNA" 2023 Journal of Physical Chemistry Letters, 14 (19), pp.4583-4590. DOI: 10.1021/acs.jpclett.3c00635.