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Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora's box for novel drug discovery?

Life sciences (1973), 2010-04, Vol.86 (15), p.590-597

Filizola, Marta

2010

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Synthetic and Receptor Signaling Explorations of the Mitragyna Alkaloids: Mitragynine as an Atypical Molecular Framework for Opioid Receptor Modulators

Journal of the American Chemical Society, 2016-06, Vol.138 (21), p.6754-6764

2016

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A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors

The Journal of chemical physics, 2020-09, Vol.153 (12), p.124105-124105

2020

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Can Targeting the Sodium Site via Water Molecules Lead to the Development of Safer Opioids?

ACS central science, 2024-08, Vol.10 (8), p.1436-1438

2024

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The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics

Methods in molecular biology (Clifton, N.J.), 2015, Vol.1335, p.277

2015

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Molecular mechanism of setron-mediated inhibition of full-length 5-HT3A receptor

Nature communications, 2019-07, Vol.10 (1), p.1-11, Article 3225

2019

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Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors

Current opinion in structural biology, 2011-08, Vol.21 (4), p.552-558

2011

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Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model

PLoS computational biology, 2016-12, Vol.12 (12), p.e1005240-e1005240

2016

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High-resolution structures of multiple 5-HT3AR-setron complexes reveal a novel mechanism of competitive inhibition

eLife, 2020-10, Vol.9

2020

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Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis

PLoS computational biology, 2019-01, Vol.15 (1), p.e1006689-e1006689

2019

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Dopamine D2 receptors form higher order oligomers at physiological expression levels

The EMBO journal, 2008-09, Vol.27 (17), p.2293-2304

2008

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Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands

Frontiers in endocrinology (Lausanne), 2022-12, Vol.13, p.1099715

2022

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Preferred supramolecular organization and dimer interfaces of opioid receptors from simulated self-association

PLoS computational biology, 2015-03, Vol.11 (3), p.e1004148-e1004148

2015

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Assessing the relative stability of dimer interfaces in g protein-coupled receptors

PLoS computational biology, 2012-08, Vol.8 (8), p.e1002649-e1002649

2012

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Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders

Frontiers in molecular neuroscience, 2019-08, Vol.12, p.207-207

2019

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Burkholderia cenocepacia epigenetic regulator M.BceJIV simultaneously engages two DNA recognition sequences for methylation

Nature communications, 2024-09, Vol.15 (1), p.7839-13, Article 7839

2024

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Differences in interactions between transmembrane domains tune the activation of metabotropic glutamate receptors

eLife, 2021-04, Vol.10

2021

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Identification of a serotonin/glutamate receptor complex implicated in psychosis

Nature, 2008-03, Vol.452 (7183), p.93-97

2008

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Monitoring G Protein Activation in Cells with BRET

Methods in molecular biology (Clifton, N.J.), 2015, Vol.1335, p.107

2015

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Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques

PLoS computational biology, 2011-10, Vol.7 (10), p.e1002193-e1002193

2011

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Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors

ACS chemical biology, 2016-05, Vol.11 (5), p.1220-1229

2016

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Identification of a μ-δ opioid receptor heteromer-biased agonist with antinociceptive activity

Proceedings of the National Academy of Sciences - PNAS, 2013-07, Vol.110 (29), p.12072-12077

2013

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Differential stability of the crystallographic interfaces of mu- and kappa-opioid receptors

PloS one, 2014-02, Vol.9 (2), p.e90694-e90694

2014

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Decoding the Signaling of a GPCR Heteromeric Complex Reveals a Unifying Mechanism of Action of Antipsychotic Drugs

Cell, 2011-11, Vol.147 (5), p.1011-1023

2011

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Structural basis of positive allosteric modulation of metabotropic glutamate receptor activation and internalization

Nature communications, 2024-08, Vol.15 (1), p.6498-17, Article 6498

2024

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Increasingly accurate dynamic molecular models of G-protein coupled receptor oligomers: Panacea or Pandora's box for novel drug discovery?

Synthetic and Receptor Signaling Explorations of the Mitragyna Alkaloids: Mitragynine as an Atypical Molecular Framework for Opioid Receptor Modulators

A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors

Can Targeting the Sodium Site via Water Molecules Lead to the Development of Safer Opioids?

The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics

Molecular mechanism of setron-mediated inhibition of full-length 5-HT3A receptor

Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors

Impact of Lipid Composition and Receptor Conformation on the Spatio-temporal Organization of μ-Opioid Receptors in a Multi-component Plasma Membrane Model

High-resolution structures of multiple 5-HT3AR-setron complexes reveal a novel mechanism of competitive inhibition

Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis

Dopamine D2 receptors form higher order oligomers at physiological expression levels

Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands

Preferred supramolecular organization and dimer interfaces of opioid receptors from simulated self-association

Assessing the relative stability of dimer interfaces in g protein-coupled receptors

Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders

Burkholderia cenocepacia epigenetic regulator M.BceJIV simultaneously engages two DNA recognition sequences for methylation

Differences in interactions between transmembrane domains tune the activation of metabotropic glutamate receptors

Identification of a serotonin/glutamate receptor complex implicated in psychosis

Monitoring G Protein Activation in Cells with BRET

Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniques

Proposed Mode of Binding and Action of Positive Allosteric Modulators at Opioid Receptors

Identification of a μ-δ opioid receptor heteromer-biased agonist with antinociceptive activity

Differential stability of the crystallographic interfaces of mu- and kappa-opioid receptors

Decoding the Signaling of a GPCR Heteromeric Complex Reveals a Unifying Mechanism of Action of Antipsychotic Drugs

Structural basis of positive allosteric modulation of metabotropic glutamate receptor activation and internalization

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