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• W2089872551 startingPage "1035" @default.
• W2089872551 abstract "The interaction between T-cell receptors (TCRs) and major histocompatibility complex (MHC)-bound epitopes is one of the most important processes in the adaptive human immune response. Several hypotheses on TCR triggering have been proposed. Many of them involve structural and dynamical adjustments in the TCR/peptide/MHC interface. Molecular Dynamics (MD) simulations are a computational technique that is used to investigate structural dynamics at atomic resolution. Such simulations are used to improve understanding of signalling on a structural level. Here we review how MD simulations of the TCR/peptide/MHC complex have given insight into immune system reactions not achievable with current experimental methods. Firstly, we summarize methods of TCR/peptide/MHC complex modelling and TCR/peptide/MHC MD trajectory analysis methods. Then we classify recently published simulations into categories and give an overview of approaches and results. We show that current studies do not come to the same conclusions about TCR/peptide/MHC interactions. This discrepancy might be caused by too small sample sizes or intrinsic differences between each interaction process. As computational power increases future studies will be able to and should have larger sample sizes, longer runtimes and additional parts of the immunological synapse included." @default.
• W2089872551 created "2016-06-24" @default.
• W2089872551 creator A5002295568 @default.
• W2089872551 creator A5015572211 @default.
• W2089872551 creator A5025629360 @default.
• W2089872551 creator A5034280556 @default.
• W2089872551 date "2015-02-28" @default.
• W2089872551 modified "2023-10-16" @default.
• W2089872551 title "Current status and future challenges in T-cell receptor/peptide/MHC molecular dynamics simulations" @default.
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• W2089872551 doi "https://doi.org/10.1093/bib/bbv005" @default.
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