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Author

Sandip Paul

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Sep 2026

Crowder Environments Control Interfacial Dynamics and Topological Stability in a Knotted Protein

Knotted proteins are unique biomolecules where backbone entanglement imposes intrinsic constraints on structure and dynamics. The interaction of such a topologically restrained protein with molecular crowders remains unexplored. Using molecular dynamics simulations, we investigate the effects of polyethylene glycol (...

Sanjib Thakuria, Sandip Paul · 0 citations
Sep 2026

Therapeutic targeting of cancer-associated PKM2 mutants by shikonin via mutation-induced pocket recognition.

This study demonstrates that PKM2 mutations dynamically remodel the binding pocket and allosteric communication to facilitate shikonin recognition, highlighting the newly identified pocket as a promising therapeutic site for future PKM2 targeted drug design.

Anandita Mitra, Sandip Paul · 0 citations

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