期刊
MOLECULAR IMMUNOLOGY
卷 45, 期 5, 页码 1221-1230出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.molimm.2007.09.022
关键词
immunological synapse; molecular dynamics; high performance computing
资金
- Biotechnology and Biological Sciences Research Council [B19456, BBS/B/16011, BEP17032] Funding Source: Medline
- Medical Research Council Funding Source: Medline
- Department of Health Funding Source: Medline
- Biotechnology and Biological Sciences Research Council [B19456, BBS/B/16011, BEP17032] Funding Source: researchfish
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. (c) 2007 Elsevier Ltd. All rights reserved.
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