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Justin A. Lemkul

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Open access Sep 2026

Computer-Aided Drug Design for Type 2 Diabetes-Related Enzymes: Polarizable and Nonpolarizable Simulations of Enzyme-Inhibitor Complexes

Carbohydrate-digesting enzymes, including pancreatic α-amylase and maltase-glucoamylase (MGAM), are important therapeutic targets for type 2 diabetes due to their role in regulating glucose production. In this study, molecular dynamics (MD) simulations were performed to investigate the stability and interaction patte...

Esmat Mohammadi, Justin A. Lemkul · 0 citations

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