a comparative approach linking molecular dynamics of altered peptide ligands and mhc with in vivo immune responses比较的方法将改变肽配体和mhc分子动力学与体内免疫反应.pdfVIP
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a comparative approach linking molecular dynamics of altered peptide ligands and mhc with in vivo immune responses比较的方法将改变肽配体和mhc分子动力学与体内免疫反应
A Comparative Approach Linking Molecular Dynamics of
Altered Peptide Ligands and MHC with In Vivo Immune
Responses
1 1 1 2
Bernhard Knapp , Ulrich Omasits , Wolfgang Schreiner , Michelle M. Epstein *
1 Department for Biomedical Computer Simulation and Bioinformatics, Medical University of Vienna, Vienna, Austria, 2 Division of Immunology, Allergy, and Infectious
Diseases, Department of Dermatology, Medical University of Vienna, Vienna, Austria
Abstract
Background: The recognition of peptide in the context of MHC by T lymphocytes is a critical step in the initiation of an
adaptive immune response. However, the molecular nature of the interaction between peptide and MHC and how it
influences T cell responsiveness is not fully understood.
u
Results: We analyzed the immunological consequences of the interaction of MHC class II (I-A ) restricted 11-mer peptides of
myelin basic protein with amino acid substitutions at position 4. These mutant peptides differ in MHC binding affinity, CD4+
T cell priming, and alter the severity of peptide-induced experimental allergic encephalomyelitis. Using molecular dynamics,
a computational method of quantifying intrinsic movements of proteins at high resolution, we investigated conformational
changes in MHC upon peptide binding. We found that irrespective of peptide binding affinity, MHC deformation appears to
influence costimulation, which then leads to effective T cell priming and disease induction. Although this study compares in
vivo and molecular dynamics results for three altered peptide ligands, further investigation with similar complexes is
essential to determine whether spatial rear
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