Integrating AI-Based Clustering, Molecular Dynamics, and Binding Energy Analysis to Elucidate Conformational Dynamics and Binding Selectivity in Extracellular Signal-Regulated Kinases 1 and 2 Complexes
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The development of selective small-molecule inhibitors against extracellular signal-regulated kinases 1 and 2 (ERK1/2) remains a major challenge due to their high structural similarity and conformational flexibility. In this study, we combined classical molecu... ...
