From Apo to Ligand-Bound: Unraveling PPARγ-LBD Conformational Shifts via Advanced Molecular Dynamics.

ACS Omega · 2025 · PMC11983173 · PMID 40224459

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a favorable trendno p-value reported

To gain deeper insights, we integrated machine learning-assisted clustering with MD simulations, revealing a favorable trend in binding free energy (Δ G b ), suggesting enhanced complex stability.

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