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

High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing

(2010) I. Buch et al.   Journal of Chemical Information and Modeling

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Modern Homology Modeling of G-Protein Coupled Receptors: Which Structural Template to Use?

(2009) Juan Carlos Mobarec et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

(2008) Thomas Huber et al.   BIOCHEMISTRY

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

(2008) Jana Selent et al.   ChemMedChem

The impact of accelerator processors for high-throughput molecular modeling and simulation

(2008) G. Giupponi et al.   DRUG DISCOVERY TODAY

Agonist-Induced Conformational Changes in Bovine Rhodopsin: Insight into Activation of G-Protein-Coupled Receptors

(2008) Supriyo Bhattacharya et al.   JOURNAL OF MOLECULAR BIOLOGY

Ligand Selectivity of D2 Dopamine Receptors Is Modulated by Changes in Local Dynamics Produced by Sodium Binding

(2008) S. S. Ericksen et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Structure of a β1-adrenergic G-protein-coupled receptor

(2008) Tony Warne et al.   NATURE

Crystal structure of opsin in its G-protein-interacting conformation

(2008) Patrick Scheerer et al.   NATURE

Crystal structure of the ligand-free G-protein-coupled receptor opsin

(2008) Jung Hee Park et al.   NATURE

Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

(2008) Alessandro Laio et al.   REPORTS ON PROGRESS IN PHYSICS

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

(2008) V.-P. Jaakola et al.   SCIENCE

A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor

(2008) Michael A. Hanson et al.   STRUCTURE

Conformational changes in G-protein-coupled receptors-the quest for functionally selective conformations is open

(2007) C Hoffmann et al.   BRITISH JOURNAL OF PHARMACOLOGY