Susanta K. Sarkar

Drug design using unique conformations to preferentially target a specific site on collagen-bound MMP1

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.

The substrate changes matrix metalloprotease-1 dynamics, allostery, and ligand binding affinity

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.