Diane Joseph-McCarthy

Diane Joseph‑McCarthy is an American bioengineer and computational chemist. She is a Professor of the Practice in the Department of Biomedical Engineering at Boston University and the Executive Director of the Bioengineering Technology & Entrepreneurship Center (BTEC). Her research focuses on computational methods for drug discovery, protein‑ligand interactions, and the integration of artificial intelligence in biomedical research.

Early life and education

Joseph‑McCarthy earned her Bachelor of Arts in Chemistry with a minor in Computer Science from Boston University. She completed her Ph.D. in Physical Chemistry at the Massachusetts Institute of Technology (MIT), working with Gregory A. Petsko and Martin Karplus, where her doctoral research focused on theoretical approaches to enzyme structure and reactivity. She conducted postdoctoral research at Harvard University and Harvard Medical School, working with James M. Hogle and Martin Karplus in structural biology and computational chemistry.

Career

Joseph‑McCarthy joined Boston University, where she serves as Professor of the Practice in Biomedical Engineering and Executive Director of BTEC.

Before returning to academia, Joseph‑McCarthy held senior roles in the pharmaceutical and biotechnology industry. She served as Senior Vice President of Discovery & Early Development and Vice President of Translational Science at EnBiotix, a biotechnology company focused on bioengineered antibiotics, where she contributed to early research and development strategy. She also worked at AstraZeneca as Associate Director in Infection iMED Chemistry, leading teams in computational chemistry and predictive science, and at Wyeth Research as Principal Research Scientist, where she applied computational methods to drug discovery projects.

Research

Joseph‑McCarthy’s research spans computational chemistry, drug discovery, and the development of methods to assess protein conformational dynamics and ligand binding. Her work includes contributions to structure‑based drug design, fragment‑based lead discovery, and the application of molecular docking and simulation in identifying druggable protein sites.

Leadership and service

Joseph‑McCarthy has served as editor‑in‑chief of the Journal of Computer‑Aided Molecular Design and holds editorial advisory positions for other scientific journals. She has organized and moderated scientific forums on AI‑driven drug discovery and computational approaches in bioengineering. She has also participated in advisory boards bridging academic, industry, and government sectors to foster interdisciplinary research collaborations.

Awards and honours

Joseph‑McCarthy’s recognitions include:

• Fellow, American Institute for Medical and Biological Engineering, 2023
• Giovanni Armenise‑Harvard Foundation Fellow, 1997–1998
• Charles A.King/Medical Foundation Fellow, 1995–1997
• Radcliffe Bunting Institute Fellow, 1994-1995

Selected publications

• Joseph‑McCarthy, D. (1999). Computational approaches to structure‑based ligand design. Pharmacology & Therapeutics.
• Joseph‑McCarthy, D., Petsko, G.A., Karplus, M. (1990). Anatomy of a conformational change: hinged “lid” motion of the triosephosphate isomerase loop. Science.
• MacKerell, A.D. Jr., Bashford, D., Bellott, M., Dunbrack, R.L. Jr., Evanseck, J.D., Joseph‑McCarthy, D., et al. (1998). All‑atom empirical potential for molecular modeling and dynamics studies of proteins. Journal of Physical Chemistry B.
• Joseph‑McCarthy, D., Campbell, A.J., Kern, G., Moustakas, D. (2014). Fragment‑based lead discovery and design. Journal of Chemical Information and Modeling.
• Thompson, D.C., Humblet, C., Joseph‑McCarthy, D. (2008). Investigation of MM‑PBSA rescoring of docking poses. Journal of Chemical Information and Modeling.
• Wilson, D.P., Wan, Z.K., Xu, W.X., Kirincich, S.J., Follows, B.C., Joseph‑McCarthy, D., et al. (2007). Structure‑based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site. Journal of Medicinal Chemistry.
• Van Egeren, D., Novokhodko, A., Stoddard, M., Tran, U., Zetter, B., Rogers, M., Joseph‑McCarthy, D., et al. (2021). Risk of rapid evolutionary escape from biomedical interventions targeting SARS‑CoV‑2 spike protein. PLOS ONE.
• Lazou, M., Khan, O., Nguyen, T., Padhorny, D., Kozakov, D., Joseph‑McCarthy, D., et al. (2024). Predicting multiple conformations of ligand binding sites in proteins suggests that AlphaFold2 may remember too much. Proceedings of the National Academy of Sciences.

References

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