Early Relaxation Dynamics in the LC 13 T Cell Receptor in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study |
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| Authors: | Bernhard Knapp Georg Dorffner Wolfgang Schreiner |
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| Affiliation: | 1. Center for Medical Statistics, Informatics and Intelligent Systems, Section for Biosimulation and Bioinformatics, Medical University of Vienna, Vienna, Austria.; 2. Department of Statistics, Protein Informatics Group, University of Oxford, Oxford, United Kingdom.; 3. Center for Medical Statistics, Informatics and Intelligent Systems, Section for Artificial Intelligence, Medical University of Vienna, Vienna, Austria.; University of Bologna & Italian Institute of Technology, Italy, |
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| Abstract: | The interaction between the T cell receptor and the major histocompatibility complex is one of the most important events in adaptive immunology. Although several different models for the activation process of the T cell via the T cell receptor have been proposed, it could not be shown that a structural mechanism, which discriminates between peptides of different immunogenicity levels, exists within the T cell receptor. In this study, we performed systematic molecular dynamics simulations of 172 closely related altered peptide ligands in the same T cell receptor/major histocompatibility complex system. Statistical evaluations yielded significant differences in the initial relaxation process between sets of peptides at four different immunogenicity levels. |
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