We combine molecular dynamics simulations and development of computational methods for the modelling of biomolecular systems at atomistic resolution.
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. Often a single experimental technique cannot fully describe a molecular system under study.
However, diverse sources of information can be integrated into consistent models by means of specialized software enabling rationalizing existing data, and generating new testable hypotheses.