Specific interactions of simple molecules produce phenomena of increasing complexity, culminating with the finely tuned biological mechanisms that ultimately make life possible. Understanding the structure and dynamics of these molecules is an important step to shed light on their function in an organism. While often a single experimental technique cannot fully describe a molecular system under study diverse sources of information can be integrated into consistent models by means of specialized software. This enables rationalizing existing data, and generating new testable hypotheses.
We combine molecular dynamics simulations with deep learning, graph theory and optimization techniques to help understanding the structure and function of biomolcules in an organism. Particular attention is dedicated to the characterization of protein conformational spaces and their usage for the rationalisation of available experimental data. Our research areas focus on: