Dr. Dinler Amaral Antunes’ research group uses structural bioinformatics methods, such as molecular modeling, molecular docking and molecular dynamics, to investigate protein-ligand interactions with relevant biomedical applications. Since they are constantly pushing the limits of what can be done with available tools, his group is also actively adapting and developing new computational methods to address specific biological problems.

In addition to collaborative projects involving broader biomedical applications (e.g., drug discovery), his lab has a particular focus on studying the mechanisms involved in cellular immunity. This type of adaptive immunity is mediated by T-cell lymphocytes and is key for immunological responses targeting both viruses and cancer cells. T-cells can recognize pieces of proteins (i.e., peptides) displayed at the surface of other cells by a family of receptors known as human leukocyte antigens (HLAs). The recognition of peptide-HLA complexes is mediated by the complementarity determining regions (CDRs) of the T-cell receptor (TCR), representing a central step for the activation of T-cells and the development of cellular immunity.

Understanding the molecular features driving the affinity and specificity of the TCR/pHLA interaction can create new opportunities for biomedical applications across different fields, including antiviral vaccine development, cancer immunotherapy, and the treatment of autoimmune diseases. Over the past decade, Dr. Antunes has developed several tools to enable the computational modeling and structural analysis of peptide-HLA complexes. Now, he wants to combine these computational methods with data from high throughput molecular biology and proteomics approaches, to improve the safety and the efficacy of future T-cell-based immunotherapies.

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