Exploiting NMR Ensemble Heterogeneity Enables Small Molecule Discovery Against Dynamic Protein-Protein Interfaces

Abstract excerpt

Protein-protein interactions governed by conformationally heterogeneous domains remain difficult to drug because ligand-competent states are often absent from single static structures. Here, we present AtlasNMR, a statistical framework that transforms multi-model NMR ensembles into screening-ready conformational hypotheses for small molecule discovery. Using the neuronal nitric oxide synthase (nNOS) PDZ domain tha...

Topics

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• Aminopyridines
• Discriminant Analysis
• Molecular Dynamics Simulation
• Mutation
• Peptides
• Protein Conformation
• Protein Engineering
• Thermodynamics

Identifiers and source

Literature Corpus work

df7ad85a-9650-5d95-a512-95497d75c01d

DOI

10.64898/2026.02.04.703700