ArticleJournal of chemical information and modeling2026
LB-PaCS-MD Guided Simulations Reveal Transient Stabilization during TCR-pMHC Dissociation.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The persistence of T cell receptor (TCR)-peptide-MHC (pMHC) interactions influences T cell activation, but capturing dissociation-associated structural rearrangements in silico remains challenging. To overcome these limitations, we applied Ligand Binding Parallel Cascade Selection Molecular Dynamics (LB-PaCS-MD), an iterative, force-free path-sampling technique, to explore TCR-pMHC dissociation. LB-PaCS-MD generated diverse and reproducible unbinding trajectories, enabling quantitative analysis of transient contact networks and solvent-accessible surface area fluctuations that underpin transient stabilization during dissociation. The method resolved sequential dissociation events, beginning with α-chain separation followed by β-chain release, and identified CDR3β residue Y103 as a central modulator of transient interaction stability during dissociation. Computational mutagenesis (Y103D, Y103F, Y103L, Y103P, Y103G) further highlighted how side-chain chemistry reshapes dissociation behavior. By directly mapping dissociation pathways without external perturbation, our study demonstrates how LB-PaCS-MD provides an atomistic framework for dissecting transient stabilization in immune recognition and offers a robust platform for guiding antibody and TCR engineering.
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