Distinct inactive conformations of the dopamine D2 and D3 receptors correspond to different extents of inverse agonism

Structures of the 5-HT2A receptor in complex with the antipsychotics risperidone and zotepine

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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

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Molecular Determinants of the Intrinsic Efficacy of the Antipsychotic Aripiprazole

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The Molecular Basis of G Protein–Coupled Receptor Activation

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Ensemble Docking in Drug Discovery

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Exploring Substrate Binding in the Extracellular Vestibule of MhsT by Atomistic Simulations and Markov Models

(2018) Ara M. Abramyan et al.   Journal of Chemical Information and Modeling

A new era of rationally designed antipsychotics

(2018) David R. Sibley et al.   NATURE

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone

(2018) Sheng Wang et al.   NATURE

The role of transmembrane segment 5 (TM5) in Na2 release and the conformational transition of neurotransmitter:sodium symporters toward the inward-open state

(2017) Sebastian Stolzenberg et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Toward Understanding the Structural Basis of Partial Agonism at the Dopamine D3 Receptor

(2017) Mayako Michino et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs

(2017) John D McCorvy et al.   Nature Chemical Biology

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

(2017) Sheng Wang et al.   SCIENCE

Extrapyramidal side effects of antipsychotics are linked to their association kinetics at dopamine D2 receptors

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GPCR Dynamics: Structures in Motion

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Structure-based discovery of opioid analgesics with reduced side effects

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The role of kinetic context in apparent biased agonism at GPCRs

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Examining the Effects of Sodium Ions on the Binding of Antagonists to Dopamine D2 and D3 Receptors

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MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

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

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Clozapine, a Fast-Off-D2 Antipsychotic

(2013) Philip Seeman   ACS Chemical Neuroscience

Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution

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Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

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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

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Molecular Determinants of Selectivity and Efficacy at the Dopamine D3 Receptor

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Structural Basis for Allosteric Regulation of GPCRs by Sodium Ions

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How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?

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Structure of a nanobody-stabilized active state of the β2 adrenoceptor

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

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