ArticleActa pharmacologica Sinica2025
Exploring the distinct activation mechanisms of neuromedin B receptor through multiple replica molecular dynamics simulations and Markov state modeling.
Article in Acta pharmacologica Sinica, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Ligand-induced reshaping of the conformational free energy landscape drives dynamic restriction in Trypanosoma brucei alternative oxidase.Journal of computer-aided molecular design · 2026Article
- Advances in Cyclic Peptides Targeting G Protein-Coupled Receptors.Chembiochem : a European journal of chemical biology · 2026Review
- Mechanistic basis of G595R-mediated resistance to entrectinib in TRK kinase: a structural-energetic perspective.Journal of molecular modeling · 2026Article
- Assessing the Performance of BioEmu in Understanding Protein Dynamics.International journal of molecular sciences · 2026Article
- Hsa-miR-1276 in peripheral blood mononuclear cells as a potential biomarker for rheumatoid arthritis.Clinical and experimental medicine · 2026Article
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Authors and funding
7 authors.
Funding
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Abstract
Neuromedin B receptor (NMBR) is a prototypical class A G protein-coupled receptor (GPCR) that plays a crucial role in histamine-independent itch transmission. However, the mechanisms underlying NMBR's selectivity and activation remain poorly understood. Herein, we utilized multiple replica molecular dynamics simulations, Markov state model (MSM), and community network analysis to explore how NMBR interacts with its two orthosteric ligands namely NMB30 and GRP(14-27) and the distinct activation mechanisms of NMBR. Our findings revealed distinct binding modes for these two ligands, highlighting the significance of the C-terminal dumbbell structure of peptides in ligand positioning and interaction with the "toggle switch" residue W279
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