G-protein coupled receptors: advances in simulation and drug discovery

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Escaping free-energy minima

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Molecular dynamics simulations of biomolecules

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[19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors

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Molecular signatures of G-protein-coupled receptors

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GPCR Engineering Yields High-Resolution Structural Insights into β 2 -Adrenergic Receptor Function

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Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders

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Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force

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Activation and allosteric modulation of a muscarinic acetylcholine receptor

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Structure and dynamics of the M3 muscarinic acetylcholine receptor

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Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser

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Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist

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Pathway and mechanism of drug binding to G-protein-coupled receptors

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G protein-coupled receptors: novel targets for drug discovery in cancer

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Everything you wanted to know about Markov State Models but were afraid to ask

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Allosteric binding sites on cell-surface receptors: novel targets for drug discovery

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Activation mechanism of the β 2 -adrenergic receptor

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Emerging paradigms in GPCR allostery: implications for drug discovery

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Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs

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Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

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Crystal structures of the M1 and M4 muscarinic acetylcholine receptors

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How do substrates enter and products exit the buried active site of cytochrome P450cam? 1. Random expulsion molecular dynamics investigation of ligand access channels and mechanisms 1 1Edited by J. Thornton

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The GPCR Network: a large-scale collaboration to determine human GPCR structure and function

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Structure-based drug screening for G-protein-coupled receptors

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Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65

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Structural basis for chemokine recognition and activation of a viral G protein–coupled receptor

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Activation and dynamic network of the M2 muscarinic receptor

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Structural Determinants of the Supramolecular Organization of G Protein-Coupled Receptors in Bilayers

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Chemokine and chemokine receptor structure and interactions: implications for therapeutic strategies

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New paradigms in GPCR drug discovery

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Molecular Dynamics Investigation of Primary Photoinduced Eventsin the Activation of Rhodopsin

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Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor

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Ligand-Dependent Activation and Deactivation of the Human Adenosine A2AReceptor

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The role of conformational ensembles of seven transmembrane receptors in functional selectivity

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Ligand-Dependent Conformations and Dynamics of the Serotonin 5-HT2A Receptor Determine Its Activation and Membrane-Driven Oligomerization Properties

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First Principles Predictions of the Structure and Function of G-Protein-Coupled Receptors: Validation for Bovine Rhodopsin

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Assessing the Relative Stability of Dimer Interfaces in G Protein-Coupled Receptors

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Early Steps of the Intramolecular Signal Transduction in Rhodopsin Explored by Molecular Dynamics Simulations

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Molecular dynamics of dopamine at the D2 receptor.

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Ligand Entry and Exit Pathways in the β2-Adrenergic Receptor

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Ligand-Induced Modulation of the Free-Energy Landscape of G Protein-Coupled Receptors Explored by Adaptive Biasing Techniques

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Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors

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Mechanistic Insights into the Allosteric Modulation of Opioid Receptors by Sodium Ions

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Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor

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Exploring Molecular Mechanisms of Ligand Recognition by Opioid Receptors with Metadynamics

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Allosteric Effects of Sodium Ion Binding on Activation of the M3 Muscarinic G-Protein-Coupled Receptor

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Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

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Recent progress in the study of G protein-coupled receptors with molecular dynamics computer simulations

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The Role of Conformational Ensembles in Ligand Recognition in G-Protein Coupled Receptors

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Structural Basis for Ligand Binding and Specificity in Adrenergic Receptors: Implications for GPCR-Targeted Drug Discovery

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Muscarinic Receptors as Model Targets and Antitargets for Structure-Based Ligand Discovery

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Putative Active States of a Prototypic G-Protein-Coupled Receptor from Biased Molecular Dynamics

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Chromophore Channeling in the G-Protein Coupled Receptor Rhodopsin

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Can Specific Protein-Lipid Interactions Stabilize an Active State of the Beta 2 Adrenergic Receptor?

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Mapping of Allosteric Druggable Sites in Activation‐Associated Conformers of the M2 Muscarinic Receptor

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Prediction of the 3D Structure and Dynamics of Human DP G-Protein Coupled Receptor Bound to an Agonist and an Antagonist

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Computational Modeling of Structure-Function of G Protein-Coupled Receptors with Applications for Drug Design

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A Closer Look into G Protein Coupled Receptor Activation: X-Ray Crystallography and Long-Scale Molecular Dynamics Simulations

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Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides

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Ensemble Docking in Drug Discovery.

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A Guide to In Silico Drug Design

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Don’t stress about CRF: assessing the translational failures of CRF1antagonists

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Graded activation and free energy landscapes of a muscarinic G-protein–coupled receptor

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Gaussian Accelerated Molecular Dynamics: Theory, Implementation, and Applications

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Applications of Molecular Dynamics Simulation in Protein Study

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Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor

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Targeting lipid GPCRs to treat type 2 diabetes mellitus — progress and challenges

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Novel Structural Insights into GPCR–β-Arrestin Interaction and Signaling

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Engineering and application of a biosensor with focused ligand specificity

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Synthetic biology-inspired cell engineering in diagnosis, treatment and drug development

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Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations

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Identification of SLAC1 anion channel residues required for CO 2 /bicarbonate sensing and regulation of stomatal movements

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Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways

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Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A1 Receptor

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How Do Molecular Dynamics Data Complement Static Structural Data of GPCRs

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G protein-coupled receptors function as cell membrane receptors for the steroid hormone 20-hydroxyecdysone

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Gaussian accelerated molecular dynamics for elucidation of drug pathways

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Structural basis of efficacy-driven ligand selectivity at GPCRs

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Drug discovery for remyelination and treatment of MS

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Structural and dynamic insights into supra-physiological activation and allosteric modulation of a muscarinic acetylcholine receptor

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Molecular dynamics simulations: Insights into protein and protein ligand interactions

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G Protein-Coupled Receptors at the Crossroad between Physiologic and Pathologic Angiogenesis: Old Paradigms and Emerging Concepts

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Exploring a new ligand binding site of G protein-coupled receptors

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Deep Learning Dynamic Allostery of G-Protein-Coupled Receptors

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Tissue-specific transcriptome analyses provide new insights into GPCR signalling in adult Schistosoma mansoni

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Understanding Ligand Binding to G-Protein Coupled Receptors Using Multiscale Simulations

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Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures

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Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis

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Pathway and Mechanism of Drug Binding to Chemokine Receptors Revealed By Accelerated Molecular Simulations

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G Protein Alpha S Subunit Promotes Cell Proliferation of Renal Cell Carcinoma with Involvement of Protein Kinase A Signaling

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Molecular Dynamics and Machine Learning Study of Adrenaline Dynamics in the Binding Pocket of GPCR

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Yeast-Based Biosensors for Clinical Diagnostics, Food Control, and Environmental Safety

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Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation

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Targeting frizzled receptors (FZDs) for anti-tumor therapy: From orthosteric to allosteric inhibition

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Essential Dynamics of CB 1 Receptor-Agonist Complexes: Implications for Signalling BiasPreprint

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Deciphering the Agonist Binding Mechanism to the Adenosine A1 ReceptorPreprint

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Computational Approaches in Evaluating the 5-HT Subtype Receptor Mechanism of Action for Developing Novel Chemical Entities

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Receptor-Selective Modulation of Cannabinoid Signaling by Cardamonin: Integrating Molecular Dynamics, Free Energy Calculations, and Behavioral Validation

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A Minimalist Model for Navigating Conformational Landscape Uncovers the Activation Mechanism of β2-Adrenergic Receptor

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A Closer Look into G Protein Coupled Receptor Activation: X-Ray Crystallography and Long-Scale Molecular Dynamics Simulations

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