The Laboratory of Computational Biology aims to understand and predict structure and function of biological systems using a wide combination of theoretical and computational tools. Starting from a description of the system at the atomic level, it is possible to predict its behavior and obtain thermodynamics averages using Molecular Dynamics simulations. This approach is strongly interdisciplinary and sits at the interface of several disciplines, like Mathematics, Informatics, Physics, Chemistry, Biology etc.

The Laboratory of Computational Biology research focuses are the following:

1) Establish a computational platform to study antibody and antibody libraries. The availability of synthetic antibody libraries, opened the possibility of engineering human antibodies and used them to target specific molecules to treat diseases.  By using molecular models, we want to understand the interaction of antibodies and their target, predict antibody maturation and antibody binding properties, determine the binding epitope or design de novosequences for new candidate therapeutic antibodies.

2) Multiscale models of biological systems. Biological systems are multiscale in nature. The properties of single atoms can affect the behavior of molecules and the consequences can propagate to cells, tissues, organs and the whole organism. Current state of the art simulations techniques cannot reproduce in an efficient way multi resolution simulations. We want to develop new simulation methods to bridge the gap across different resolution.