Stereoselective binding of agonists to the β2-adrenergic receptor: insights into molecular details and thermodynamics from molecular dynamics simulations

Tyrosine 308 Is Necessary for Ligand-directed GsProtein-biased Signaling of β2-Adrenoceptor

(2014) Anthony Yiu-Ho Woo et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand-receptor interactions

(2014) Anita Plazinska et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

(2014) Katarzyna B. Koziara et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Comparative molecular field analysis of fenoterol derivatives interacting with an agonist-stabilized form of the β2-adrenergic receptor

(2013) Anita Plazinska et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Charge Group Partitioning in Biomolecular Simulation

(2013) Stefan Canzar et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Molecular interactions between fenoterol stereoisomers and derivatives and the β2-adrenergic receptor binding site studied by docking and molecular dynamics simulations

(2013) Anita Plazinska et al.   JOURNAL OF MOLECULAR MODELING

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

(2013) Aaron M. Ring et al.   NATURE

Effect of fenoterol stereochemistry on the β2 adrenergic receptor system: Ligand-directed chiral recognition

(2011) Krzysztof Jozwiak et al.   CHIRALITY

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

The effect of stereochemistry on the thermodynamic characteristics of the binding of fenoterol stereoisomers to the β2-adrenoceptor

(2010) Krzysztof Jozwiak et al.   BIOCHEMICAL PHARMACOLOGY

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

Comparative molecular field analysis of fenoterol derivatives: A platform towards highly selective and effective β2-adrenergic receptor agonists

(2009) Krzysztof Jozwiak et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins

(2009) Andreas Kukol   Journal of Chemical Theory and Computation

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

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation