The group has a strong multidisciplinary character, and its main activity focuses on the development and application of computational methods for the structural modelling of biomolecules of interest in grapevine and wine sciences. The ultimate goal is to help understand and rationally manipulate biomolecular processes related to wine, from the biosynthesis of metabolites in grapevine and their subsequent modification in winemaking microorganisms, to their effects on the human organism.

The specific objectives are grouped into two main lines, as detailed below:

1. Development of computational tools for structural and energetic modelling of interactions between biomolecules. Our group has developed pioneering protein-protein docking methods, which are among the most competitive at international level according to objective evaluations, such as that provided by the CAPRI competition.

1.1. One of the priority objectives is to continue this line of research in search of solutions to overcome the limitations of current prediction methods: flexible proteins, weak interaction, multi-protein complexes, etc.

1.2. Another objective is to extend these methods to the efficient prediction of other biomolecular interactions, such as protein-peptide, protein-nucleic acid, etc.

2. Application to the modelling of biomolecular interactions in organisms of interest in the wine sciences: grapevine, microorganisms and humans. Some of the objectives within this line are:

2.1. Interpretation of genetic variants in grapevine at the molecular level.

2.2. Modelling and characterisation of biosynthesis routes of metabolites of interest in grapevine and yeast.

2.3. Understanding the molecular mechanisms of wine sensory perception.

2.4. Molecular modelling for the study of the effects of wine consumption on human health.