Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics.
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ABSTRACT:
SUBMITTER: Rollins ZA
PROVIDER: S-EPMC9092387 | biostudies-literature | 2022
REPOSITORIES: biostudies-literature
Publications
Using molecular dynamics simulations to interrogate T cell receptor non-equilibrium kinetics.
Rollins Zachary A ZA Faller Roland R George Steven C SC
Computational and structural biotechnology journal 20220422
An atomic-scale mechanism of T Cell Receptor (TCR) mechanosensing of peptides in the binding groove of the peptide-major histocompatibility complex (pMHC) may inform the design of novel TCRs for immunotherapies. Using steered molecular dynamics simulations, our study demonstrates that mutations to peptides in the binding groove of the pMHC - which are known to discretely alter the T cell response to an antigen - alter the MHC conformation at equilibrium. This subsequently impacts the overall str ...[more]
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