Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations

Biophysical Fragment Screening of the β1-Adrenergic Receptor: Identification of High Affinity Arylpiperazine Leads Using Structure-Based Drug Design

(2013) John A. Christopher et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of class B GPCR corticotropin-releasing factor receptor 1

(2013) Kaspar Hollenstein et al.   NATURE

Structure of the human smoothened receptor bound to an antitumour agent

(2013) Chong Wang et al.   NATURE

Structure of the human glucagon class B G-protein-coupled receptor

(2013) Fai Yiu Siu et al.   NATURE

Molecular signatures of G-protein-coupled receptors

(2013) A. J. Venkatakrishnan et al.   NATURE

Identifying Ligand Binding Conformations of the β2-Adrenergic Receptor by Using Its Agonists as Computational Probes

(2013) Basak Isin et al.   PLoS One

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex

(2013) Qifeng Bai et al.   PLoS One

Structure of the CCR5 Chemokine Receptor-HIV Entry Inhibitor Maraviroc Complex

(2013) Q. Tan et al.   SCIENCE

NetworkView: 3D display and analysis of protein{middle dot}RNA interaction networks

(2012) J. Eargle et al.   BIOINFORMATICS

Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations

(2012) Zhiwei Feng et al.   Journal of Chemical Information and Modeling

Similarity between class A and class B G-protein-coupled receptors exemplified through calcitonin gene-related peptide receptor modelling and mutagenesis studies

(2012) S. Vohra et al.   Journal of the Royal Society Interface

Kinetic characterization of the critical step in HIV-1 protease maturation

(2012) S. K. Sadiq et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Update 1 of: Computational Modeling Approaches to Structure–Function Analysis of G Protein-Coupled Receptors

(2011) Francesca Fanelli et al.   CHEMICAL REVIEWS

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure of a nanobody-stabilized active state of the β2 adrenoceptor

(2011) Søren G. F. Rasmussen et al.   NATURE

Structure and function of an irreversible agonist-β2 adrenoceptor complex

(2011) Daniel M. Rosenbaum et al.   NATURE

Crystal structure of the β2 adrenergic receptor–Gs protein complex

(2011) Søren G. F. Rasmussen et al.   NATURE

Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

(2011) Angel González et al.   PLoS One

Activation mechanism of the  2-adrenergic receptor

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

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

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

(2011) Stefano Vanni et al.   PLoS Computational Biology

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

(2011) Davide Provasi et al.   PLoS Computational Biology

Conserved Binding Mode of Human β2Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography

(2010) Daniel Wacker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor

(2010) Michael P. Bokoch et al.   NATURE

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables

(2009) Jérome Hénin et al.   Journal of Chemical Theory and Computation

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The structure and function of G-protein-coupled receptors

(2009) Daniel M. Rosenbaum et al.   NATURE

Dynamical networks in tRNA:protein complexes

(2009) A. Sethi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ligand Escape Pathways and (Un)Binding Free Energy Calculations for the Hexameric Insulin-Phenol Complex

(2008) Harish Vashisth et al.   BIOPHYSICAL JOURNAL

Adaptive biasing force method for scalar and vector free energy calculations

(2008) Eric Darve et al.   JOURNAL OF CHEMICAL PHYSICS

Structural diversity of G protein-coupled receptors and significance for drug discovery

(2008) Malin C. Lagerström 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