Lista de obras - Marta Filizola - Dominio Público Uruguay

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

artículo científico publicado en 2020

A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor

artículo científico publicado en 2014

A potent cyclolinopeptide A analog: Solid state and solution conformation of cyclo[Pro-Phe-Phe-Ala-Glu(OtBu)]2

artículo científico publicado en 1995

Advances in the Development and Application of Computational Methodologies for Structural Modeling of G-Protein Coupled Receptors.

scientific article published on March 2008

Amygdalin binds to the CD4 receptor as suggested from molecular modeling studies

artículo científico publicado en 1998

An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber

article

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

artículo científico publicado en 2012

Atomic-Level Characterization of the Methadone-Stabilized Active Conformation of µ-Opioid Receptor

artículo científico publicado en 2020

Beyond standard molecular dynamics: investigating the molecular mechanisms of G protein-coupled receptors with enhanced molecular dynamics methods.

artículo científico

Bioactive conformations of two seminal delta opioid receptor penta-peptides inferred from free-energy profiles

artículo científico publicado en 2014

Bioactive peptides: Conformational studies of [TYR4] cyclolinopeptide A

article

Closed headpiece of integrin IIb 3 and its complex with an IIb 3-specific antagonist that does not induce opening

artículo científico publicado en 2010

Comparative molecular modeling study of the three-dimensional structures of prostaglandin endoperoxide H2 synthase 1 and 2 (COX-1 and COX-2).

artículo científico publicado en 1997

Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs.

artículo científico publicado en 2011

Differential response to morphine of the oligomeric state of μ-opioid in the presence of δ-opioid receptors

artículo científico publicado en 2011

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

artículo científico publicado en 2014

Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties

artículo científico publicado en 2001

Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening

artículo científico publicado en 2013

Discovery, synthesis, and molecular pharmacology of selective positive allosteric modulators of the δ-opioid receptor

artículo científico publicado en 2015

Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity

artículo científico publicado en 2017

Dynamic models of G-protein coupled receptor dimers: indications of asymmetry in the rhodopsin dimer from molecular dynamics simulations in a POPC bilayer.

artículo científico publicado en 2006

Effects of limiting extension at the alphaIIb genu on ligand binding to integrin alphaIIbbeta3.

artículo científico publicado en 2010

Exploring molecular mechanisms of ligand recognition by opioid receptors with metadynamics

artículo científico publicado en 2009

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

artículo científico publicado en 2014

GPCR-OKB: the G Protein Coupled Receptor Oligomer Knowledge Base.

artículo científico publicado en 2010

GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 13 July 2020

Grand opening of structure-guided design for novel opioids.

artículo científico publicado en 2012

How Oliceridine (TRV-130) Binds and Stabilizes a μ-Opioid Receptor Conformational State That Selectively Triggers G Protein Signaling Pathways

artículo científico publicado en 2016

Identification of a serotonin/glutamate receptor complex implicated in psychosis

artículo científico publicado en 2008

Identification of a small-molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake.

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Influence of oligomerization on the dynamics of G-protein coupled receptors as assessed by normal mode analysis

artículo científico publicado en 2008

Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.

artículo científico publicado en 2017

International Union of Basic and Clinical Pharmacology. LXVII. Recommendations for the recognition and nomenclature of G protein-coupled receptor heteromultimers.

artículo científico publicado en 2007

Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations

artículo científico publicado en 2018

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

artículo científico publicado en 2013

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

artículo científico publicado en 2019

Lessons from free energy simulations of delta-opioid receptor homodimers involving the fourth transmembrane helix

artículo científico publicado en 2010

Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor

artículo científico publicado en 2015

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

artículo científico publicado en 2011

Making structural sense of dimerization interfaces of delta opioid receptor homodimers

artículo científico publicado en 2011

Mechanistic insights from a refined three-dimensional model of integrin alphaIIbbeta3.

artículo científico publicado en 2004

Mechanistic insights into the allosteric modulation of opioid receptors by sodium ions

artículo científico publicado en 2014

Membrane driven spatial organization of GPCRs

artículo científico publicado en 2013

Modeling activated states of GPCRs: the rhodopsin template

artículo científico publicado en 2006

Modeling activated states of GPCRs: the rhodopsin template

Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations.

artículo científico publicado en 2018

Molecular determinants and thermodynamics of the amyloid precursor protein transmembrane domain implicated in Alzheimer's disease.

artículo científico publicado en 2011

Molecular determinants of non-specific recognition of delta, mu, and kappa opioid receptors

artículo científico publicado en 2001

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

artículo científico publicado en 2019

Molecular modeling study of the differential ligand-receptor interaction at the mu, delta and kappa opioid receptors

artículo científico publicado en 1999

Mutations affecting the oligomerization interface of G-protein-coupled receptors revealed by a novel de novo protein design framework

artículo científico publicado en 2008

New insights into the conformational requirements of B2 Bradykinin Antagonism

artículo científico publicado en 1998

Opioid receptors: Structural and mechanistic insights into pharmacology and signaling

artículo científico publicado en 2015

Predicted Mode of Binding to and Allosteric Modulation of the μ-Opioid Receptor by Kratom's Alkaloids with Reported Antinociception <i>In Vivo</i>

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

scientific article published on 03 February 2016

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

scientific article published on 23 July 2020

Putative active states of a prototypic g-protein-coupled receptor from biased molecular dynamics.

artículo científico publicado en 2010

RUC-4: a novel αIIbβ3 antagonist for prehospital therapy of myocardial infarction

artículo científico publicado en 2014

Requirements and ontology for a G protein-coupled receptor oligomerization knowledge base

artículo científico publicado en 2007

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

artículo científico publicado en 2011

Structural and therapeutic insights from the species specificity and in vivo antithrombotic activity of a novel alphaIIb-specific alphaIIbbeta3 antagonist.

artículo científico publicado en 2009

Structural basis of TRPV5 channel inhibition by econazole revealed by cryo-EM.

artículo científico publicado en 2018

Structural biology: How opioid drugs bind to receptors

artículo científico publicado en 2012

Structural models for dimerization of G-protein coupled receptors: the opioid receptor homodimers.

artículo científico publicado en 2002

Structure-Guided Design of a High-Affinity Platelet Integrin IIb 3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS

artículo científico publicado en 2012

Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand

artículo científico publicado en 2012

Synthetic Studies of Neoclerodane Diterpenes from Salvia divinorum: Identification of a Potent and Centrally Acting μ Opioid Analgesic with Reduced Abuse Liability.

artículo científico publicado en 2016

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

artículo científico publicado en 2016

TRAJELIX: a computational tool for the geometric characterization of protein helices during molecular dynamics simulations

artículo científico publicado en 2006

Talin-driven inside-out activation mechanism of platelet αIIbβ3 integrin probed by multimicrosecond, all-atom molecular dynamics simulations

artículo científico publicado en 2014

Targeted molecular dynamics reveals overall common conformational changes upon hybrid domain swing-out in beta3 integrins

artículo científico publicado en 2009

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

artículo científico publicado en 2015

The study of G-protein coupled receptor oligomerization with computational modeling and bioinformatics.

artículo científico publicado en 2005

αIIbβ3 variants defined by next-generation sequencing: predicting variants likely to cause Glanzmann thrombasthenia

artículo científico publicado en 2015

Lista de obras de Marta Filizola

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

A novel class of ion displacement ligands as antagonists of the αIIbβ3 receptor that limit conformational reorganization of the receptor

A potent cyclolinopeptide A analog: Solid state and solution conformation of cyclo[Pro-Phe-Phe-Ala-Glu(OtBu)]2

Advances in the Development and Application of Computational Methodologies for Structural Modeling of G-Protein Coupled Receptors.

Amygdalin binds to the CD4 receptor as suggested from molecular modeling studies

An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber

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

Atomic-Level Characterization of the Methadone-Stabilized Active Conformation of µ-Opioid Receptor

Beyond standard molecular dynamics: investigating the molecular mechanisms of G protein-coupled receptors with enhanced molecular dynamics methods.

Bioactive conformations of two seminal delta opioid receptor penta-peptides inferred from free-energy profiles

Bioactive peptides: Conformational studies of [TYR4] cyclolinopeptide A

Closed headpiece of integrin IIb 3 and its complex with an IIb 3-specific antagonist that does not induce opening

Comparative molecular modeling study of the three-dimensional structures of prostaglandin endoperoxide H2 synthase 1 and 2 (COX-1 and COX-2).

Decoding the signaling of a GPCR heteromeric complex reveals a unifying mechanism of action of antipsychotic drugs.

Differential response to morphine of the oligomeric state of μ-opioid in the presence of δ-opioid receptors

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

Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties

Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening

Discovery, synthesis, and molecular pharmacology of selective positive allosteric modulators of the δ-opioid receptor

Dynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity

Dynamic models of G-protein coupled receptor dimers: indications of asymmetry in the rhodopsin dimer from molecular dynamics simulations in a POPC bilayer.

Effects of limiting extension at the alphaIIb genu on ligand binding to integrin alphaIIbbeta3.

Exploring molecular mechanisms of ligand recognition by opioid receptors with metadynamics

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

GPCR-OKB: the G Protein Coupled Receptor Oligomer Knowledge Base.

GPCRmd uncovers the dynamics of the 3D-GPCRome

Grand opening of structure-guided design for novel opioids.

How Oliceridine (TRV-130) Binds and Stabilizes a μ-Opioid Receptor Conformational State That Selectively Triggers G Protein Signaling Pathways

Identification of a serotonin/glutamate receptor complex implicated in psychosis

Identification of a small-molecule ligand that activates the neuropeptide receptor GPR171 and increases food intake.

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

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

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

Influence of oligomerization on the dynamics of G-protein coupled receptors as assessed by normal mode analysis

Insights into the function of opioid receptors from molecular dynamics simulations of available crystal structures.

International Union of Basic and Clinical Pharmacology. LXVII. Recommendations for the recognition and nomenclature of G protein-coupled receptor heteromultimers.

Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations

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

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

Lessons from free energy simulations of delta-opioid receptor homodimers involving the fourth transmembrane helix

Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor

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

Making structural sense of dimerization interfaces of delta opioid receptor homodimers

Mechanistic insights from a refined three-dimensional model of integrin alphaIIbbeta3.

Mechanistic insights into the allosteric modulation of opioid receptors by sodium ions

Membrane driven spatial organization of GPCRs

Modeling activated states of GPCRs: the rhodopsin template

Modeling activated states of GPCRs: the rhodopsin template

Molecular details of dimerization kinetics reveal negligible populations of transient µ-opioid receptor homodimers at physiological concentrations.

Molecular determinants and thermodynamics of the amyloid precursor protein transmembrane domain implicated in Alzheimer's disease.

Molecular determinants of non-specific recognition of delta, mu, and kappa opioid receptors

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

Molecular modeling study of the differential ligand-receptor interaction at the mu, delta and kappa opioid receptors

Mutations affecting the oligomerization interface of G-protein-coupled receptors revealed by a novel de novo protein design framework

New insights into the conformational requirements of B2 Bradykinin Antagonism

Opioid receptors: Structural and mechanistic insights into pharmacology and signaling

Predicted Mode of Binding to and Allosteric Modulation of the μ-Opioid Receptor by Kratom's Alkaloids with Reported Antinociception <i>In Vivo</i>

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

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

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

Putative active states of a prototypic g-protein-coupled receptor from biased molecular dynamics.

RUC-4: a novel αIIbβ3 antagonist for prehospital therapy of myocardial infarction

Requirements and ontology for a G protein-coupled receptor oligomerization knowledge base

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

Structural and therapeutic insights from the species specificity and in vivo antithrombotic activity of a novel alphaIIb-specific alphaIIbbeta3 antagonist.

Structural basis of TRPV5 channel inhibition by econazole revealed by cryo-EM.

Structural biology: How opioid drugs bind to receptors

Structural models for dimerization of G-protein coupled receptors: the opioid receptor homodimers.

Structure-Guided Design of a High-Affinity Platelet Integrin IIb 3 Receptor Antagonist That Disrupts Mg2+ Binding to the MIDAS

Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand

Synthetic Studies of Neoclerodane Diterpenes from Salvia divinorum: Identification of a Potent and Centrally Acting μ Opioid Analgesic with Reduced Abuse Liability.

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

TRAJELIX: a computational tool for the geometric characterization of protein helices during molecular dynamics simulations

Talin-driven inside-out activation mechanism of platelet αIIbβ3 integrin probed by multimicrosecond, all-atom molecular dynamics simulations

Targeted molecular dynamics reveals overall common conformational changes upon hybrid domain swing-out in beta3 integrins

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

The study of G-protein coupled receptor oligomerization with computational modeling and bioinformatics.

αIIbβ3 variants defined by next-generation sequencing: predicting variants likely to cause Glanzmann thrombasthenia