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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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G protein-coupled receptor oligomerization revisited: functional and pharmacological perspectives

Pharmacological reviews, 2014-04, Vol.66 (2), p.413-434

2014

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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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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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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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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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Structure-based characterization of novel TRPV5 inhibitors

eLife, 2019-10, Vol.8

2019

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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.1099715-1099715

2022

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

eLife, 2021-04, Vol.10

2021

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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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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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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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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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Crosstalk in G Protein-Coupled Receptors: Changes at the Transmembrane Homodimer Interface Determine Activation

Proceedings of the National Academy of Sciences - PNAS, 2005-11, Vol.102 (48), p.17495-17500

2005

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Insights from molecular dynamics simulations to exploit new trends for the development of improved opioid drugs

Neuroscience letters, 2019-05, Vol.700, p.50-55

Filizola, Marta

2019

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Inward-facing conformation of the zinc transporter YiiP revealed by cryoelectron microscopy

Proceedings of the National Academy of Sciences - PNAS, 2013-02, Vol.110 (6), p.2140-2145

2013

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

G protein-coupled receptor oligomerization revisited: functional and pharmacological perspectives

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

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

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

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

Structure-based characterization of novel TRPV5 inhibitors

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

Dopamine D2 receptors form higher order oligomers at physiological expression levels

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

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

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

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

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

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

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

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

Crosstalk in G Protein-Coupled Receptors: Changes at the Transmembrane Homodimer Interface Determine Activation

Insights from molecular dynamics simulations to exploit new trends for the development of improved opioid drugs

Inward-facing conformation of the zinc transporter YiiP revealed by cryoelectron microscopy

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