The research in our group focuses on the application and development of theoretical and computational methods to gain an in-depth understanding of subcellular processes. Many interactions in cell signaling pathways are mediated by intricate networks of interacting biomolecules. Deregulation of these pathways could trigger cellular transformation, oncogenesis, and a host of other diseases. The research in our lab seeks to decipher the underlying principles, such as allostery, governing cell signaling mechanisms at the atomic level. In these endeavors, we use simulation based approaches, and related statistical mechanics, classical and quantum mechanical methods, as a complementary tool to experiments.
Recent Selected Publications
Kumutima J., Yao X-Q., Hamelberg D., (2026). Alanine Rewires the Communication Pathways Established During the Allosteric Activation of Liver Pyruvate Kinase by Fructose Bisphosphate. Journal of Chemical Information and Modeling, 66, 6637–6643
Mulpuri N., Yao X-Q., Hamelberg D., (2025). Uncovering the Role of Distal Regions in PDK1 Allosteric Activation. ACS Bio & Med Chem Au, 5, 299–309
Lee E., Tran N., Redzic J. S., Singh H., Alamillo L., Holyoak T., Hamelberg D., Eisenmesser E. Z., (2025). Identifying and controlling inactive and active conformations of a serine protease. Science Advances, 11, 1-9
Huang G., Singh H., Singh P., Varshnaya R. K., Hamelberg D., Wang B., Docampo R., (2025). Chemical and Genetic Validation of an Essential Calcium Entry Channel of Trypanosoma brucei as a Therapeutic Target. ACS Infectious Diseases, 11, 1741-1752
Yao X-Q., Hamelberg D., (2024). Dissecting the Allosteric Fine-Tuning of Enzyme Catalysis. Journal of the American Chemical Society Au, 4, 837–846