Omeir Khan

A public crystallographic structure and affinity dataset for enteroviral 2A protease (925 binding events, 699 compounds), with docking, cofolding and screening baselines. Fragment fine-tuning of OpenFold3-p2 improves follow-on predictions.

This paper defines the molecular basis for TCR peptide recognition by the CIA targeting complex using binding measurements, bioinformatics, and structural modeling, revealing a hierarchy of physicochemical determinants.

The paper uses FTMap to analyze 50 antibody-antigen complexes, finding that paratopes are hot spot-rich and that Trp/Tyr residues drive hot spot formation.

Splitting AlphaFold2 complex models, re-docking with ClusPro, AlphaFold2 refinement and predicted-aligned-error ranking raised successful docking-benchmark targets from 88 (five AlphaFold2 models) to 123 (top 10) of 204.