Characterization of the dynamic events of GPCRs by automated computational simulations

Study of Human Orexin-1 and -2 G-Protein-Coupled Receptors with Novel and Published Antagonists by Modeling, Molecular Dynamics Simulations, and Site-Directed Mutagenesis

(2012) Alexander Heifetz et al.   BIOCHEMISTRY

Discovery of 1,2,4-Triazine Derivatives as Adenosine A2A Antagonists using Structure Based Drug Design

(2012) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Dynamics Simulations of G Protein-Coupled Receptors

(2012) Agostino Bruno et al.   Molecular Informatics

Molecular Modelling of G Protein-Coupled Receptors Through the Web

(2012) David Rodríguez et al.   Molecular Informatics

Crystal structure of the µ-opioid receptor bound to a morphinan antagonist

(2012) Aashish Manglik et al.   NATURE

Structural Basis for Allosteric Regulation of GPCRs by Sodium Ions

(2012) W. Liu et al.   SCIENCE

Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors

(2011) David Rodríguez et al.   BIOCHEMISTRY

Structural insights into agonist-induced activation of G-protein-coupled receptors

(2011) Xavier Deupi et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

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

(2011) Jennifer M Johnston et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Selection of In Silico Drug Screening Results for G-Protein-Coupled Receptors by Using Universal Active Probes

(2011) Mitsuhito Wada et al.   Journal of Chemical Information and Modeling

Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation

(2011) Guillaume Lebon et al.   NATURE

Structure and function of an irreversible agonist-β2 adrenoceptor complex

(2011) Daniel M. Rosenbaum et al.   NATURE

International Union of Basic and Clinical Pharmacology. LXXXI. Nomenclature and Classification of Adenosine Receptors--An Update

(2011) B. B. Fredholm et al.   PHARMACOLOGICAL REVIEWS

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

(2011) Ron O. Dror et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure of the Adenosine A2A Receptor in Complex with ZM241385 and the Xanthines XAC and Caffeine

(2011) Andrew S. Doré et al.   STRUCTURE

The importance of solvation in the design of ligands targeting membrane proteins

(2011) Angel González et al.   MedChemComm

Concerted Interconversion between Ionic Lock Substates of the β2 Adrenergic Receptor Revealed by Microsecond Timescale Molecular Dynamics

(2010) Tod D. Romo et al.   BIOPHYSICAL JOURNAL

Molecular Dynamics Simulation at High Sodium Chloride Concentration: Toward the Inactive Conformation of the Human Adenosine A2A Receptor

(2010) Balázs Jójárt et al.   Journal of Physical Chemistry Letters

The properties of thermostabilised G protein-coupled receptors (StaRs) and their use in drug discovery

(2010) Nathan Robertson et al.   NEUROPHARMACOLOGY

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

Induced Effects of Sodium Ions on Dopaminergic G-Protein Coupled Receptors

(2010) Jana Selent et al.   PLoS Computational Biology

Observation of “Ionic Lock” Formation in Molecular Dynamics Simulations of Wild-Type β1and β2Adrenergic Receptors

(2009) Stefano Vanni et al.   BIOCHEMISTRY

Phe369(7.38) at human 5-HT7 receptors confers interspecies selectivity to antagonists and partial agonists

(2009) Thibault Varin et al.   BRITISH JOURNAL OF PHARMACOLOGY

Identification of two distinct inactive conformations of the  2-adrenergic receptor reconciles structural and biochemical observations

(2009) R. O. Dror et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A 2A Adenosine Receptor

(2009) Edward Lyman et al.   STRUCTURE

Discovery of New GPCR Biology: One Receptor Structure at a Time

(2009) Michael A. Hanson et al.   STRUCTURE

Identification of Novel Scaffolds from an Original Chemical Library as Potential Antipsychotics

(2009) Hugo Gutiérrez-de-Terán et al.   Quantitative structure-activity relationships & combinatorial science

Multi-Receptor Binding Profile of Clozapine and Olanzapine: A Structural Study Based on the New β2Adrenergic Receptor Template

(2008) Jana Selent et al.   ChemMedChem

Dimerization of chemokine receptors in living cells: key to receptor function and novel targets for therapy

(2008) Jinhai Wang et al.   DRUG DISCOVERY TODAY

Adenosine receptors: therapeutic aspects for inflammatory and immune diseases

(2008) György Haskó et al.   NATURE REVIEWS DRUG DISCOVERY

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE