Oxford University Press, Bioinformatics, 14(27), p. 2013-2014, 2011
DOI: 10.1093/bioinformatics/btr335
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Abstract Motivation: The recognition of antigenic peptides is a major event of an immune response. In current mesoscopic-scale simulators of the immune system, this crucial step has been modeled in a very approximated way. Results: We have equipped an agent-based model of the immune system with immuno-informatics methods to allow the simulation of the cardinal events of the antigenic recognition, going from single peptides to whole proteomes. The recognition process accounts for B cell-epitopes prediction through Parker-scale affinity estimation, class I and II HLA peptide prediction and binding through position-specific scoring matrices based on information from known HLA epitopes prediction tools, and TCR binding to HLA–peptide complex calculated as the averaged sum of a residue–residue contact potential. These steps are executed for all lymphocytes agents encountering the antigen in a wide-reaching Monte Carlo simulation. Availability: http://www.cbs.dtu.dk/services/C-ImmSim-10.1/ Contact: f.castiglione@iac.cnr.it