Treffer: MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations (Updated June 13, 2025).

The article discusses the development of MDPath, a Python toolkit designed for analyzing allosteric communication paths in proteins through molecular dynamics simulations. It highlights the toolkit's capability to identify both established and novel allosteric mechanisms in G protein-coupled receptors (GPCRs) using specific receptors as model systems. The research demonstrates how MDPath can reveal ligand-specific allosteric effects and its broader applicability in analyzing protein-ligand interactions, ultimately contributing to advancements in structure-based drug design. The preprint is available on biorxiv.org and has not yet undergone peer review. [Extracted from the article]

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