The Hamelberg group focuses on the application and development of theoretical and computational methods to gain an in-depth understanding of cellular processes. Many cell signaling pathways are mediated by intricate networks of interacting biomolecules. Deregulation of these pathways triggers cellular transformation, oncogenesis, and a host of other diseases. Our research seeks to decipher the underlying principles, such as allosteric regulation, governing cell signaling mechanisms at the atomic level. In these endeavors, we use molecular simulations and related statistical mechanics methods, as a complementary tool to experiments. Recent progress includes the development of a new computational method called difference contact network analysis or dCNA, which applies graph theory to conformational ensembles for delineating allosteric communication pathways in biomolecules at the atomic level.
Fine tuning of protein functional atomistic dynamics in cellular processes