ArticleJournal of chemical theory and computation2020
Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed.
- Integration of GPCR Modeling with QM for Drug Design: Academic and Industry Collaboration.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Integration of GPCR Modeling with QM for Drug Design: Academic and Industry Collaboration.Methods in molecular biology (Clifton, N.J.) · 2026Article
- Integration of GPCR Modeling with QM for Drug Design: Academic and Industry Collaboration.Methods in molecular biology (Clifton, N.J.) · 2026Article
- A small molecule stabilizer rescues the surface expression of nearly all missense variants in a GPCR.Nature structural & molecular biology · 2025Article
- Lipidation of Naturally Occurring α-Helical Antimicrobial Peptides as a Promising Strategy for Drug Design.International journal of molecular sciences · 2023Article
- Two entry tunnels in mouse TAAR9 suggest the possibility of multi-entry tunnels in olfactory receptors.Scientific reports · 2022Article
- Neuronal Dopamine D3 Receptors: Translational Implications for Preclinical Research and CNS Disorders.Biomolecules · 2021Review
- Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method.Journal of molecular graphics & modelling · 2020Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
G-protein coupled receptors (GPCRs) are the largest superfamily of membrane proteins, regulating almost every aspect of cellular activity and serving as key targets for drug discovery. We have identified an accurate and reliable computational method to characterize the strength and chemical nature of the interhelical interactions between the residues of transmembrane (TM) domains during different receptor activation states, something that cannot be characterized solely by visual inspection of structural information. Using the fragment molecular orbital (FMO) quantum mechanics method to analyze 35 crystal structures representing different branches of the class A GPCR family, we have identified 69 topologically equivalent TM residues that form a consensus network of 51 inter-TM interactions, providing novel results that are consistent with and help to rationalize experimental data. This discovery establishes a comprehensive picture of how defined molecular forces govern specific interhelical interactions which, in turn, support the structural stability, ligand binding, and activation of GPCRs.
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Registered trials
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