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- W4283446370 abstract "The rational design of T Cell Receptors (TCRs) for immunotherapy has stagnated due to a limited understanding of the dynamic physiochemical features of the TCR that elicit an immunogenic response. The physiochemical features of the TCR-peptide major histocompatibility complex (pMHC) bond dictate bond lifetime which, in turn, correlates with immunogenicity. Here, we: i) characterize the force-dependent dissociation kinetics of the bond between a TCR and a set of pMHC ligands using Steered Molecular Dynamics (SMD); and ii) implement a machine learning algorithm to identify which physiochemical features of the TCR govern dissociation kinetics. Our results demonstrate that the total number of hydrogen bonds between the CDR2β-MHC⍺(β), CDR1α-Peptide, and CDR3β-Peptide are critical features that determine bond lifetime." @default.
- W4283446370 created "2022-06-26" @default.
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- W4283446370 date "2022-01-01" @default.
- W4283446370 modified "2023-10-07" @default.
- W4283446370 title "A computational algorithm to assess the physiochemical determinants of T cell receptor dissociation kinetics" @default.
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- W4283446370 doi "https://doi.org/10.1016/j.csbj.2022.06.048" @default.
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