Dynamic Cholesterol-Conditioned Dimerization of the G Protein Coupled Chemokine Receptor Type 4

A Critical Comparison of Biomembrane Force Fields: Structure and Dynamics of Model DMPC, POPC, and POPE Bilayers

(2016) Kristyna Pluhackova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

High-Throughput Simulations of Dimer and Trimer Assembly of Membrane Proteins. The DAFT Approach

(2015) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

(2015) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Structural insights into µ-opioid receptor activation

(2015) Weijiao Huang et al.   NATURE

Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine

(2015) L. Qin et al.   SCIENCE

Preferred Supramolecular Organization and Dimer Interfaces of Opioid Receptors from Simulated Self-Association

(2015) Davide Provasi et al.   PLoS Computational Biology

Cholesterol Modulates the Dimer Interface of the β2-Adrenergic Receptor via Cholesterol Occupancy Sites

(2014) Xavier Prasanna et al.   BIOPHYSICAL JOURNAL

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

Structure of the human P2Y12 receptor in complex with an antithrombotic drug

(2014) Kaihua Zhang et al.   NATURE

Major ligand-induced rearrangement of the heptahelical domain interface in a GPCR dimer

(2014) Li Xue et al.   Nature Chemical Biology

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

(2013) Sander Pronk et al.   BIOINFORMATICS

Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models

(2013) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

Mixing MARTINI: Electrostatic Coupling in Hybrid Atomistic–Coarse-Grained Biomolecular Simulations

(2013) Tsjerk A. Wassenaar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal structure of oligomeric β1-adrenergic G protein–coupled receptors in ligand-free basal state

(2013) Jianyun Huang et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Putative cholesterol-binding sites in human immunodeficiency virus (HIV) coreceptors CXCR4 and CCR5

(2013) Mikhail A. Zhukovsky et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

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

(2013) Q. Tan et al.   SCIENCE

Improved Parameters for the Martini Coarse-Grained Protein Force Field

(2012) Djurre H. de Jong et al.   Journal of Chemical Theory and Computation

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Identification of Cholesterol Binding Sites in the Serotonin1A Receptor

(2012) Durba Sengupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Determinants of the Supramolecular Organization of G Protein-Coupled Receptors in Bilayers

(2012) Xavier Periole et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of the human κ-opioid receptor in complex with JDTic

(2012) Huixian Wu et al.   NATURE

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

Biased Signaling Pathways in  2-Adrenergic Receptor Characterized by 19F-NMR

(2012) J. J. Liu et al.   SCIENCE

Assessing the Relative Stability of Dimer Interfaces in G Protein-Coupled Receptors

(2012) Jennifer M. Johnston et al.   PLoS Computational Biology

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

(2011) Djurre H. De Jong et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dimers and beyond: The functional puzzles of class C GPCRs

(2011) Julie Kniazeff et al.   PHARMACOLOGY & THERAPEUTICS

Asymmetry of GPCR oligomers supports their functional relevance

(2011) Pascal Maurice et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Diversity and modularity of G protein-coupled receptor structures

(2011) Vsevolod Katritch et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) B. Wu et al.   SCIENCE

Functional crosstalk between GPCRs: with or without oligomerization

(2009) Laurent Prezeau et al.   CURRENT OPINION IN PHARMACOLOGY

The structure and function of G-protein-coupled receptors

(2009) Daniel M. Rosenbaum et al.   NATURE

Allosteric communication between protomers of dopamine class A GPCR dimers modulates activation

(2009) Yang Han et al.   Nature Chemical Biology

Ligand sensitivity in dimeric associations of the serotonin 5HT2c receptor

(2008) Filippo Mancia et al.   EMBO REPORTS

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

(2008) Jung Hee Park et al.   NATURE

Structural Basis of CXCR4 Sulfotyrosine Recognition by the Chemokine SDF-1/CXCL12

(2008) C. T. Veldkamp et al.   Science Signaling

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