A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors

Funnel-Metadynamics and Solution NMR to Estimate Protein–Ligand Affinities

(2015) Laura Troussicot et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural insights into µ-opioid receptor activation

(2015) Weijiao Huang et al.   NATURE

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

(2015) Kalli Kappel et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Conformation and dynamics of 8-Arg-vasopressin in solution

(2014) Elke Haensele et al.   JOURNAL OF MOLECULAR MODELING

Structure of signaling-competent neurotensin receptor 1 obtained by directed evolution inEscherichia coli

(2014) Pascal Egloff et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors

(2014) Lars Boukharta et al.   PLoS Computational Biology

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

(2013) Ron O. Dror et al.   NATURE

Adrenaline-activated structure of β2-adrenoceptor stabilized by an engineered nanobody

(2013) Aaron M. Ring et al.   NATURE

Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables

(2013) J. Juraszek et al.   PHYSICAL REVIEW LETTERS

Funnel metadynamics as accurate binding free-energy method

(2013) V. Limongelli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Lifting the lid on GPCRs: the role of extracellular loops

(2012) M Wheatley et al.   BRITISH JOURNAL OF PHARMACOLOGY

Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors

(2012) G. Saladino et al.   Journal of Chemical Theory and Computation

Oxytocin and Vasopressin Agonists and Antagonists as Research Tools and Potential Therapeutics

(2012) M. Manning et al.   JOURNAL OF NEUROENDOCRINOLOGY

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

(2012) Kazuko Haga et al.   NATURE

Structure and dynamics of the M3 muscarinic acetylcholine receptor

(2012) Andrew C. Kruse et al.   NATURE

Investigating the Mechanism of Substrate Uptake and Release in the Glutamate Transporter Homologue GltPh through Metadynamics Simulations

(2011) Giovanni Grazioso et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal structure of the β2 adrenergic receptor–Gs protein complex

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

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

Synthesis and evaluation of azabicyclo[3.2.1]octane derivatives as potent mixed vasopressin antagonists

(2010) Aimee L. Crombie et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Ligand-Based Peptide Design and Combinatorial Peptide Libraries to Target G Protein-Coupled Receptors

(2010) Christian W. Gruber et al.   CURRENT PHARMACEUTICAL DESIGN

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

(2010) V. Limongelli et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Biased Agonist Pharmacochaperones of the AVP V2 Receptor May Treat Congenital Nephrogenic Diabetes Insipidus

(2009) F. Jean-Alphonse et al.   JOURNAL OF THE AMERICAN SOCIETY OF NEPHROLOGY

Adaptive biasing force method for scalar and vector free energy calculations

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

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS