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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

E. Mukhaleva

h-index 7 View on Semantic Scholar

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Open access Aug 2026

Interpretable Machine Learning Model of Receptor Dynamics Reveals AT1R Allostery and a Negative Allosteric Modulator

This work developed an interpretable probabilistic framework that extracts residue-level dependencies from MD ensembles using Bayesian network modeling (BNM) and establishes a generalizable and interpretable framework for uncovering GPCR allosteric communication networks and discovering modulators that exploit these ne...

Han-Yu Chen, Yoon Namkung, Zahra Asadi Jafari et al. · 0 citations
Open access Jul 2026

Protein Frustration Reveals Orthosteric and Allosteric Active Sites in GPCR:G Protein Complexes

This study leverage over 1200 three-dimensional structures of G protein-coupled receptors (GPCRs) to demonstrate that residues at the interface between GPCR and its ligand or G protein contain a higher density of frustrated residues compared to other structural regions in the receptor.

Wenyuan Wei, Roland Del Mundo, Tianyi Yang et al. · 0 citations

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