Journal
TRENDS IN IMMUNOLOGY
Volume 35, Issue 12, Pages 604-612Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.it.2014.10.005
Keywords
TCR-pMHC interactions; molecular dynamics; conformational flexibility
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Funding
- National Health and Medical Research Council (NHMRC)
- Australian Research Council (ARC)
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Dynamics plays an important but underappreciated role in the interaction between the T cell receptor (TCR) and peptide-bound major histocompatibility complex (pMHC). Crystallographic studies have provided key molecular insights into this interaction; however, due to inherent features of the structural approach, the image of TCR-pMHC interactions that has emerged is a static one. In this review, we discuss how molecular dynamics (MD) simulations can complement and extend current experimental methods aimed at examining TCR-pMHC dynamics. We review the insights obtained from studies that leverage MD approaches, and propose that an integrative strategy that harnesses both MD simulations and structural and biophysical methods will provide new inroads into understanding the transitory and dynamic molecular events that dictate TCR signaling and T cell activation.
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