Toward Robust Characterization of Dynamic Binding Pockets: Lessons from the HBV Capsid Assembly Modulator Site
Protein function often depends on ligand binding pockets that fluctuate among conformational states, altering their size, shape, topology, and accessibility, yet quantitative comparison of these dynamic cavities remains challenging because their boundaries are often inherently ambiguous. The measure volinterior algorithm uses fuzzy-boundary detection to characterize enclosed molecular spaces;…
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