A multi-scale structural and biophysical atlas of TCR-peptide-HLA recognition dynamics

In plain English

The dataset turns static immune-receptor structures into moving molecular records that computational models can analyze.

A plain-language walk through the work behind the result.

Filtered public TCR-peptide-HLA structures into 256 representative complexes.
Ran standardized all-atom molecular-dynamics simulations for every complex.
Derived contacts, hydrogen bonds, solvent exposure, and backbone-flexibility measurements.

The resulting atlas covers both HLA class I and class II complexes.
The resource pairs structures and trajectories with multiple interaction and flexibility features.

A standardized dynamics corpus could support more realistic computational immunology, TCR engineering, and model evaluation.

The record is a preprint and has not completed peer review.
This summary is based on the abstract; methods and supplementary analyses were not independently rechecked.

Study type: Structural-dynamics dataset
Biological system: Human TCR-peptide-HLA recognition
Organism: Human
Dataset: DynaTPH
Sample size: 256 representative complexes
Model architecture: Standardized all-atom molecular-dynamics workflow
Training objective: Not a trained predictive model
Code: Not reported in the abstract
Data: The abstract describes the DynaTPH dataset; release location was not verified.

Tasks: Structural-dynamics characterization

Metrics: Hydrogen bonds; Intermolecular contacts; Solvent accessibility; Backbone flexibility

Baselines: Static TCR-peptide-HLA structure collections

The atlas extends 256 static complexes with trajectories and derived biophysical properties.

External validation: Not reported

The record is a preprint and has not completed peer review.
This summary is based on the abstract; methods and supplementary analyses were not independently rechecked.