The overarching goal of our work is the development and application of computational methods to interpret and exploit multiple sources of experimental data for the modelling of biomolecular systems at near-atomistic resolution. Particular attention is dedicated to the characterization of protein conformational spaces, and their exploitation in a molecular modelling framework. To reach this objective we combine software development with molecular dynamics simulations, and interact closely with experimental teams.
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.
Our specific research objectives are: