ReviewInternational journal of molecular sciences2020
How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs.
Review in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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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
24 citing papers in PubMed.
- G Protein-Mediated Allosteric Modulation of Ligand Binding in Class A GPCRs: Receptor-Ligand-Transducer Ensembles in Disease and Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Bitter taste TAS2R14 and TAS2R46 receptors bound to G proteins: comparison of cryo-EM, AlphaFold, and molecular dynamics structures.European biophysics journal : EBJ · 2026Article
- Integrated Computer-Aided Drug Design: Advances in GPCR Natural Ligand Discovery.Cell biochemistry and biophysics · 2026Review
- Urate-lowering effect of delphinidin-3-glucoside in red kidney beans via binding to the FAD site of the XO enzyme.Journal of advanced research · 2026Article
- A multi-epitope pan-betacoronavirus vaccine construct predicted to induce broad-spectrum and durable immune responses: an immunoinformatics approach.Frontiers in bioinformatics · 2026Article
- Update on Structure and Function of SH2 Domains: Mechanisms and Emerging Targeting Strategies.International journal of molecular sciences · 2025Review
- Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.Nature communications · 2025Article
- Exploring the Binding Mechanism of ADGRG2 Through Metadynamics and Biochemical Analysis.International journal of molecular sciences · 2024Article
- G protein-specific mechanisms in the serotonin 5-HTNature communications · 2024Article
- Unravelling the mechanism of neurotensin recognition by neurotensin receptor 1.Nature communications · 2023Article
- GPCR molecular dynamics forecasting using recurrent neural networks.Scientific reports · 2023Article
- Layer-Wise Relevance Analysis for Motif Recognition in the Activation Pathway of theInternational journal of molecular sciences · 2023Article
- Distinct Antifouling Mechanisms on Different Chain Densities of Zwitterionic Polymers.Molecules (Basel, Switzerland) · 2022Article
- One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.Journal of cheminformatics · 2022Article
- Discovery of natural products to block SARS-CoV-2 S-protein interaction with Neuropilin-1 receptor: A molecular dynamics simulation approach.Microbial pathogenesis · 2022Article
- MC4R biased signalling and the conformational basis of biological function selections.Journal of cellular and molecular medicine · 2022Review
- In Silico Study of Allosteric Communication Networks in GPCR Signaling Bias.International journal of molecular sciences · 2022Review
- Molecular Dynamics of DHHC20 Acyltransferase Suggests Principles of Lipid and Protein Substrate Selectivity.International journal of molecular sciences · 2022Article
- Cholesterol in GPCR Structures: Prevalence and Relevance.The Journal of membrane biology · 2022Article
- Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2.Computational and structural biotechnology journal · 2022Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
G protein-coupled receptors (GPCRs) are implicated in nearly every physiological process in the human body and therefore represent an important drug targeting class. Advances in X-ray crystallography and cryo-electron microscopy (cryo-EM) have provided multiple static structures of GPCRs in complex with various signaling partners. However, GPCR functionality is largely determined by their flexibility and ability to transition between distinct structural conformations. Due to this dynamic nature, a static snapshot does not fully explain the complexity of GPCR signal transduction. Molecular dynamics (MD) simulations offer the opportunity to simulate the structural motions of biological processes at atomic resolution. Thus, this technique can incorporate the missing information on protein flexibility into experimentally solved structures. Here, we review the contribution of MD simulations to complement static structural data and to improve our understanding of GPCR physiology and pharmacology, as well as the challenges that still need to be overcome to reach the full potential of this technique.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.