New Publication: Understanding Allosteric Stabilization of pMHC by Peptide Ligands

We are pleased to announce our recent publication in the Turkish Journal of Immunology.

Understanding Allosteric Stabilization of pMHC by Peptide Ligands Through Molecular Dynamics Simulations

This study examines how peptide ligands stabilize major histocompatibility complex molecules through computational modeling. Using molecular dynamics simulations of HLA-A*02:01 in both bound and unbound states, we reveal that peptides with weak interactions at the F pocket fail to enhance connectivity at the HLA-β2m interface, thereby compromising the overall structural stability.

Our findings demonstrate that robust F-pocket binding creates more extensive dynamic coupling changes between the binding groove and distal protein domains, ultimately contributing to enhanced conformational stability of the peptide-loaded complex.

For more details, you can read the full paper here.