Chase Harms

GO enrichment of proteome-scale docking profiles shrinks the candidate target list: a held-out GO gate kept 11.32% of known targets in 1.26% of candidates; additive reranking was mixed.

This paper presents a drug-design framework targeting substrate-specific allosteric sites on collagen-bound MMP1 using MD simulations, conformational clustering, and machine learning, identifying compounds that preferentially bind around R405.

This paper shows collagen affects MMP1 dynamics, allostery, and ligand binding through MD simulations and virtual screening, revealing substrate-specific allosteric residues and potential drug targets.