ArticleJACS Au2026
Combined Nudged Elastic Band and Markov State Models Uncover Distinct BAX Activation Pathways by Bim Peptide and a Small Molecule.
Article in JACS Au, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
BAX, a key pro-apoptotic member of the BCL-2 family, represents a promising therapeutic target for overcoming apoptotic resistance in cancer. Although structural and biochemical studies have advanced our understanding, the detailed mechanism of BAX activation remains unresolved. Activation involves dynamic conformational changes, including ligand migration from the trigger site and release of the α9 helix, processes that are challenging to capture with conventional approaches. Here, we combine the NEB method with long-time scale MD simulations to effectively sample intermediate conformations along the BAX activation pathway induced by the Bim peptide or the small molecule
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