Allostery in disease and in drug discovery.

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State-specific protein–ligand complex structure prediction with a multiscale deep generative model (2022, neutral): “…modulated by small molecules such as ligands and posttranslational modifications 13–16 ; such dynamical conformational changes can trigger diverse downstream responses that are crucial to the regulation of biological functions and with far-reaching implications for drug discovery 14,17–19 .”
A Unified View of “How Allostery Works” (2014, background): “Third, to figure out an activation event, we suggest considering whether ligand binding at the allosteric site stabilizes the active conformation or destabilizes the inactive conformation or both at the same time [1].”
Dynamic-Backbone Protein-Ligand Structure Prediction with Multiscale Generative Diffusion Models (2022, methodology): “Protein structures are dynamically modulated by their interactions with small-molecule ligands, triggering downstream responses that are crucial to the regulation of biological functions [1–3].”