Research
My research interests centre on the application of AI techniques to the study of proteins and their interactions.
Protein structure
PSICO is an algorithm that builds a protein structure by narrowing down the volumes where atoms can be placed. The purpose is to process structural Nuclear Magnetic Resonance data, and to complement it with structural constraints from other sources such as homology modelling or secondary structure prediction.
Protein interaction
BiGGER is an algorithm for searching possible configurations of protein complexes and finding the most likely models for the interaction. It relies on constraint programming techniques for an efficient search and to use relevant data from any experimental technique that can provide information about the interaction.
Modelling and Computation.
Chemera is an application that serves as interface for PSICO and BiGGER and also includes a set of tools to visualise and manipulate structures, integrate information from remote services and compute some electrostatic properties of proteins.
Other
CREAM is an application for modelling electrochemistry and reaction kinetics.