AI Networking Cookbook: Practical recipes for AI-assisted network automation and development
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Computational strategies for allosteric drug discovery: from cryptic pocket detection to rational design.
A central theme is emphasised: that generative AI delivers speed and breadth, while physics-based simulation supplies thermodynamic rigour, and that their integration, rather than either alone, defines the most promising path forward.
Structural heterogeneity defines the allosteric landscape and conformational selection mechanism of the PDZ2 domain.
It is demonstrated that PDZ2 allostery arises from the coupling between pre-existing structural heterogeneity and ligand-induced network reorganization, providing a mechanistic framework for understanding PDZ regulation and guiding allosteric modulator design.