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The goal of the Molecular Modeling and Bioinformatics area is to in silico study macromolecular interaction, and assess the relationship among gene and genome sequences, protein structure, dynamics and function in biological systems; using this wealth of knowledge, we strive to design molecules which modulate targets with relevance for drug discovery, in close multi-disciplinary collaboration with experimental researchers.


This area covers the development and application of methods for biomolecular simulation, protein modeling and computer-aided drug discovery; bioinformatic analyses of genes and genomes, protein sequences and functions, genetic variation are performed in the Bioinformatic Platform. The study of the interactions in regulatory processes and biochemical pathways are aimed to identify specific gene and protein targets associated with disease.


To achieve these goals we use sequence alignments, motif searches, molecular dynamics and stochastic simulations, binding free energy calculation, quantum mechanical methods, comparative modeling, structure- and ligand-based drug lead discovery methods, and chemoinformatics tools. The ultimate goal of this area and the Bioinformatic Platform, is to develop and validate those methods and, at the same time, to apply them in academic multi-disciplinary endeavors with researchers at the IBioBA.