(Q57275094)

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Ligand induced change of β2adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analys

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21 March 2020

Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis (English)

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21 March 2020

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21 March 2020

Horacio Pérez-Sánchez

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21 March 2020

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Yang Zhang

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21 March 2020

Yonghua Shao

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21 March 2020

Danfeng Shi

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21 March 2020

Huanxiang Liu

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21 March 2020

Xiaojun Yao

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21 March 2020

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1 August 2014

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21 March 2020

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Physical Chemistry Chemical Physics

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21 March 2020

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21 March 2020

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21 March 2020

15874-15885

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21 March 2020

The G-protein-coupled receptors in the human genome form five main families. Phylogenetic analysis, paralogon groups, and fingerprints

1 reference

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Structure of the human smoothened receptor bound to an antitumour agent

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Molecular mechanisms of beta(2)-adrenergic receptor function, response, and regulation

1 reference

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21 January 2018

Molecular mechanisms of beta2-adrenergic receptor function and regulation

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Agonist-directed desensitization of the β2-adrenergic receptor

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Crystal structure of the β2 adrenergic receptor-Gs protein complex

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21 January 2018

Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor

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21 January 2018

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

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21 January 2018

Conserved Binding Mode of Human β 2 Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography

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

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21 January 2018

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

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Structure of an agonist-bound human A2A adenosine receptor

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Ligand-dependent activation and deactivation of the human adenosine A(2A) receptor.

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

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

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Adaptive biasing force method for scalar and vector free energy calculations

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Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables.

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Free-energy cost for translocon-assisted insertion of membrane proteins

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Standard binding free energies from computer simulations: What is the best strategy?

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Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations.

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Kinetic characterization of the critical step in HIV-1 protease maturation

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MSMBuilder2: Modeling Conformational Dynamics at the Picosecond to Millisecond Scale

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Dynamics of pyrophosphate ion release and its coupled trigger loop motion from closed to open state in RNA polymerase II.

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A two-state model for the dynamics of the pyrophosphate ion release in bacterial RNA polymerase

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Activation mechanism of the β2-adrenergic receptor

1 reference

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21 January 2018

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

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21 January 2018

Molecular basis of ligand dissociation in β-adrenergic receptors

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21 January 2018

Predicting novel binding modes of agonists to β adrenergic receptors using all-atom molecular dynamics simulations

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

1 reference

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21 January 2018

Computational study on the different ligands induced conformation change of β2 adrenergic receptor-Gs protein complex

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Comparative protein modelling by satisfaction of spatial restraints

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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Comparison of simple potential functions for simulating liquid water

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Molecular dioxygen enters the active site of 12/15-lipoxygenase via dynamic oxygen access channels

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Scalable molecular dynamics with NAMD

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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The pore dimensions of gramicidin A.

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A novel method for structure-based prediction of ion channel conductance properties.

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HOLE: a program for the analysis of the pore dimensions of ion channel structural models

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VMD: visual molecular dynamics

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Interactive essential dynamics

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Principal component analysis for protein folding dynamics

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Identifiers

10.1039/C4CP01185F

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24962153%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24962153%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

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