Abstract:
:T-cell activation requires interaction of T-cell receptors (TCR) with peptide epitopes bound by major histocompatibility complex (MHC) proteins. This interaction occurs at a special cell-cell junction known as the immune or immunological synapse. Fluorescence microscopy has shown that the interplay among one agonist peptide-MHC (pMHC), one TCR and one CD4 provides the minimum complexity needed to trigger transient calcium signalling. We describe a computational approach to the study of the immune synapse. Using molecular dynamics simulation, we report here on a study of the smallest viable model, a TCR-pMHC-CD4 complex in a membrane environment. The computed structural and thermodynamic properties are in fair agreement with experiment. A number of biomolecules participate in the formation of the immunological synapse. Multi-scale molecular dynamics simulations may be the best opportunity we have to reach a full understanding of this remarkable supra-macromolecular event at a cell-cell junction.
journal_name
Mol Immunoljournal_title
Molecular immunologyauthors
Wan S,Flower DR,Coveney PVdoi
10.1016/j.molimm.2007.09.022subject
Has Abstractpub_date
2008-03-01 00:00:00pages
1221-30issue
5eissn
0161-5890issn
1872-9142pii
S0161-5890(07)00770-5journal_volume
45pub_type
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