The journal of physical chemistry. BMolecular Dynamics SimulationProprotein Convertase 9Allosteric SiteHumansSolvents
Mixed-Solvent Molecular Dynamics Simulation Reveals a Druggable Allosteric Pocket in the PCSK9 C-Terminal Domain.
Sutanu Mukhopadhyay, Suman Chakrabarty
Published: 202510.1021/acs.jpcb.5c05530
Abstract
Proprotein convertase subtilisin/kexin type 9 (PCSK9) is a central regulator of cholesterol homeostasis, yet the shallow PCSK9-LDLR interface has hindered small-molecule inhibitor development. Using mixed-solvent molecular dynamics (MSMD) simulations…
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