(Q51603766)

8 April 2018

title

Molecular Dynamics Simulations of G Protein-Coupled Receptors. (English)

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8 April 2018

G protein-coupled receptor

main subject

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Agostino Bruno

1

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8 April 2018

Gabriele Costantino

series ordinal

2

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8 April 2018

publication date

24 January 2012

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8 April 2018

published in

Molecular Informatics

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8 April 2018

volume

31

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8 April 2018

issue

3-4

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8 April 2018

page(s)

222-230

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8 April 2018

Progress in structure based drug design for G protein-coupled receptors

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Latest development in drug discovery on G protein-coupled receptors

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Crystal structure of rhodopsin: A G protein-coupled receptor

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Crystal structure of opsin in its G-protein-interacting conformation

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Crystal structure of the ligand-free G-protein-coupled receptor opsin

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Crystal structure of the β2 adrenergic receptor-Gs protein complex

21 January 2018

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Structure of a nanobody-stabilized active state of the β(2) adrenoceptor

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Structure and function of an irreversible agonist-β(2) adrenoceptor complex

21 January 2018

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Thermostabilisation of an agonist-bound conformation of the human adenosine A(2A) receptor

21 January 2018

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Crystallographic analysis of primary visual photochemistry

21 January 2018

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Local peptide movement in the photoreaction intermediate of rhodopsin

21 January 2018

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Electron crystallography reveals the structure of metarhodopsin I.

21 January 2018

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Activation of G protein-coupled receptors: beyond two-state models and tertiary conformational changes.

21 January 2018

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Rhodopsin structure, dynamics, and activation: a perspective from crystallography, site-directed spin labeling, sulfhydryl reactivity, and disulfide cross-linking

21 January 2018

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Tracking G-protein-coupled receptor activation using genetically encoded infrared probes.

21 January 2018

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Conformational complexity of G-protein-coupled receptors

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Energy landscapes as a tool to integrate GPCR structure, dynamics, and function

21 January 2018

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GPCR interacting proteins (GIP).

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Molecular dynamics: survey of methods for simulating the activity of proteins

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Long-timescale molecular dynamics simulations of protein structure and function.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Recent progress in the study of G protein-coupled receptors with molecular dynamics computer simulations

21 January 2018

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

21 January 2018

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The structure of bacteriorhodopsin and its relevance to the visual opsins and other seven-helix G-protein coupled receptors

21 January 2018

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On the use of the transmembrane domain of bacteriorhodopsin as a template for modeling the three-dimensional structure of guanine nucleotide-binding regulatory protein-coupled receptors

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Ligand-induced domain motion in the activation mechanism of a G-protein-coupled receptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

High-performance Physics Simulations Using Multi-core CPUs and GPGPUs in a Volunteer Computing Context

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

GPU-accelerated molecular modeling coming of age

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Structural and dynamic effects of cholesterol at preferred sites of interaction with rhodopsin identified from microsecond length molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Drug-target residence time and its implications for lead optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Drug-target residence time: critical information for lead optimization.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Rational drug redesign to overcome drug resistance in cancer therapy: imatinib moving target

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Residence time of receptor-ligand complexes and its effect on biological function

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

A lipid pathway for ligand binding is necessary for a cannabinoid G protein-coupled receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Exploring molecular mechanisms of ligand recognition by opioid receptors with metadynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Ligand entry and exit pathways in the beta2-adrenergic receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Pathway and mechanism of drug binding to G-protein-coupled receptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Functional selectivity and biased receptor signaling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Functional selectivity through protean and biased agonism: who steers the ship?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Ligand-selective receptor conformations revisited: the promise and the problem

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Multiple signaling states of G-protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

The role of conformational ensembles of seven transmembrane receptors in functional selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Crystal structure of the human beta2 adrenergic G-protein-coupled receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

The structural basis for agonist and partial agonist action on a β(1)-adrenergic receptor

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Ligand binding and subtype selectivity of the human A(2A) adenosine receptor: identification and characterization of essential amino acid residues.

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Structural insights into adrenergic receptor function and pharmacology

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Molecular mechanism of 7TM receptor activation--a global toggle switch model

21 January 2018

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https://api.crossref.org/works/10.1002%2FMINF.201100138

Activation of the beta 2-adrenergic receptor involves disruption of an ionic lock between the cytoplasmic ends of transmembrane segments 3 and 6.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

The structure and function of G-protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Structural insights into agonist-induced activation of G-protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

The structural basis of agonist-induced activation in constitutively active rhodopsin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Identification of two distinct inactive conformations of the beta2-adrenergic receptor reconciles structural and biochemical observations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Modeling activated states of GPCRs: the rhodopsin template

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Atomistic insights into rhodopsin activation from a dynamic model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Early steps of the intramolecular signal transduction in rhodopsin explored by molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Toward the active conformations of rhodopsin and the beta2-adrenergic receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Light activation of rhodopsin: insights from molecular dynamics simulations guided by solid-state NMR distance restraints

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Mechanisms of inter- and intramolecular communication in GPCRs and G proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

GPCR monomers and oligomers: it takes all kinds

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Bioinformatics and molecular modelling approaches to GPCR oligomerization.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Progress in elucidating the structural and dynamic character of G Protein-Coupled Receptor oligomers for use in drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

A concept for G protein activation by G protein-coupled receptor dimers: the transducin/rhodopsin interface

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Opsin is present as dimers in COS1 cells: identification of amino acids at the dimeric interface

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Molecular dynamics simulation of the heterodimeric mGluR2/5HT(2A) complex. An atomistic resolution study of a potential new target in psychiatric conditions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Identification of a serotonin/glutamate receptor complex implicated in psychosis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Making structural sense of dimerization interfaces of delta opioid receptor homodimers

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Allostery at G protein-coupled receptor homo- and heteromers: uncharted pharmacological landscapes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Molecular dynamics simulations and docking studies on 3D models of the heterodimeric and homodimeric 5-HT(2A) receptor subtype

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Evidence for distinct antagonist-revealed functional states of 5-hydroxytryptamine(2A) receptor homodimers.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Role of aggregation in rhodopsin signal transduction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Collateral efficacy in drug discovery: taking advantage of the good (allosteric) nature of 7TM receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Fine-tuning of GPCR activity by receptor-interacting proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

G-protein-coupled receptors, cholesterol and palmitoylation: facts about fats

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Lipid-protein interactions in GPCR-associated signaling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Ligand selectivity of D2 dopamine receptors is modulated by changes in local dynamics produced by sodium binding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Allosteric mechanisms of signal transduction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

When simple agonism is not enough: emerging modalities of GPCR ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Structure of the human histamine H1 receptor complex with doxepin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Induced effects of sodium ions on dopaminergic G-protein coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Water as an active constituent in cell biology

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Conserved waters mediate structural and functional activation of family A (rhodopsin-like) G protein-coupled receptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Structural waters define a functional channel mediating activation of the GPCR, rhodopsin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Quantifying uncertainty and sampling quality in biomolecular simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Recent progress in the structure determination of GPCRs, a membrane protein family with high potential as pharmaceutical targets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Nanobody stabilization of G protein-coupled receptor conformational states.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Overcoming barriers to membrane protein structure determination

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

Rhodopsin dimers in native disc membranes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

G Protein-Coupled Receptors Self-Assemble in Dynamics Simulations of Model Bilayers

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FMINF.201100138

21 January 2018

Identifiers

DOI

10.1002/MINF.201100138

1 reference

8 April 2018

1 reference

8 April 2018