D4dopamine receptor high-resolution structures enable the discovery of selective agonists

In silico design of novel probes for the atypical opioid receptor MRGPRX2

(2017) Katherine Lansu et al.   Nature Chemical Biology

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

(2016) Karl T. Debiec et al.   Journal of Chemical Theory and Computation

Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST

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Structure-based discovery of opioid analgesics with reduced side effects

(2016) Aashish Manglik et al.   NATURE

Structural Mechanisms of Voltage Sensing in G Protein-Coupled Receptors

(2016) Owen N. Vickery et al.   STRUCTURE

Structural basis for Na+-sensitivity in dopamine D2 and D3 receptors

(2015) Mayako Michino et al.   CHEMICAL COMMUNICATIONS

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

(2015) Chad W. Hopkins et al.   Journal of Chemical Theory and Computation

PRESTO-Tango as an open-source resource for interrogation of the druggable human GPCRome

(2015) Wesley K Kroeze et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

PRESTO-Tango as an open-source resource for interrogation of the druggable human GPCRome

(2015) Wesley K Kroeze et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Insights into the Role of Asp792.50 in β2 Adrenergic Receptor Activation from Molecular Dynamics Simulations

(2014) Anirudh Ranganathan et al.   BIOCHEMISTRY

Dopamine receptors - IUPHAR Review 13

(2014) Jean-Martin Beaulieu et al.   BRITISH JOURNAL OF PHARMACOLOGY

Molecular control of δ-opioid receptor signalling

(2014) Gustavo Fenalti et al.   NATURE

The 2.1 Å Resolution Structure of Cyanopindolol-Bound β1-Adrenoceptor Identifies an Intramembrane Na+ Ion that Stabilises the Ligand-Free Receptor

(2014) Jennifer L. Miller-Gallacher et al.   PLoS One

Allosteric sodium in class A GPCR signaling

(2014) Vsevolod Katritch et al.   TRENDS IN BIOCHEMICAL SCIENCES

Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual Screening

(2013) Ana Negri et al.   Journal of Chemical Information and Modeling

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

(2013) Jing Huang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Ligand Pose and Orientational Sampling in Molecular Docking

(2013) Ryan G. Coleman et al.   PLoS One

Structural Features for Functional Selectivity at Serotonin Receptors

(2013) D. Wacker et al.   SCIENCE

The Role of a Sodium Ion Binding Site in the Allosteric Modulation of the A2A Adenosine G Protein-Coupled Receptor

(2013) Hugo Gutiérrez-de-Terán et al.   STRUCTURE

Inclusion of Many-Body Effects in the Additive CHARMM Protein CMAP Potential Results in Enhanced Cooperativity of α-Helix and β-Hairpin Formation

(2012) Robert B. Best et al.   BIOPHYSICAL JOURNAL

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

(2012) K. Vanommeslaeghe et al.   Journal of Chemical Information and Modeling

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

Molecular Determinants of Selectivity and Efficacy at the Dopamine D3 Receptor

(2012) Amy Hauck Newman et al.   JOURNAL OF MEDICINAL CHEMISTRY

High-resolution crystal structure of human protease-activated receptor 1

(2012) Cheng Zhang et al.   NATURE

Structural Basis for Allosteric Regulation of GPCRs by Sodium Ions

(2012) W. Liu et al.   SCIENCE

Fusion Partner Toolchest for the Stabilization and Crystallization of G Protein-Coupled Receptors

(2012) Eugene Chun et al.   STRUCTURE

A Simple Method for Quantifying Functional Selectivity and Agonist Bias

(2011) Terry Kenakin et al.   ACS Chemical Neuroscience

Crystal structure of the β2 adrenergic receptor–Gs protein complex

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

Discovery of  -Arrestin-Biased Dopamine D2 Ligands for Probing Signal Transduction Pathways Essential for Antipsychotic Efficacy

(2011) J. A. Allen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Rapid Context-Dependent Ligand Desolvation in Molecular Docking

(2010) Michael M. Mysinger et al.   Journal of Chemical Information and Modeling

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

(2009) K. Vanommeslaeghe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystallizing membrane proteins using lipidic mesophases

(2009) Martin Caffrey et al.   Nature Protocols