Novel Concepts for Drug Hypersensitivity Based on the Use of Long-Time Scale Molecular Dynamic Simulation

Figure 1

Schematic representation of the altered-pHLA model. First, self-peptides bind to HLA molecules in an HLA allele-dependent manner, forming the peptide-HLA complexes (a). Second, some peptide-HLA complexes undergo the partial detachments (b), enabling the accommodation of certain drugs into the space (c). Finally, peptide-drug-HLA complexes adopt stable conformations, leading to recognition by T-cells (d).