Study of Human Orexin-1 and -2 G-Protein-Coupled Receptors with Novel and Published Antagonists by Modeling, Molecular Dynamics Simulations, and Site-Directed Mutagenesis

Alexander Heifetz; G. Benjamin Morris; Philip C. Biggin; Oliver Barker; Tara Fryatt; Jonathan Bentley; David Hallett; Dominique Manikowski; Sandeep Pal; Rita Reifegerste; Mark Slack; Richard Law

doi:10.1021/bi300136h

Study of Human Orexin-1 and -2 G-Protein-Coupled Receptors with Novel and Published Antagonists by Modeling, Molecular Dynamics Simulations, and Site-Directed Mutagenesis

Biochemistry ◽

10.1021/bi300136h ◽

2012 ◽

Vol 51 (15) ◽

pp. 3178-3197 ◽

Cited By ~ 30

Author(s):

Alexander Heifetz ◽

G. Benjamin Morris ◽

Philip C. Biggin ◽

Oliver Barker ◽

Tara Fryatt ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Site Directed Mutagenesis ◽

Directed Mutagenesis ◽

Dynamics Simulations ◽

G Protein Coupled

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Allostery in G protein-coupled receptors investigated by molecular dynamics simulations

Current Opinion in Structural Biology ◽

10.1016/j.sbi.2019.03.016 ◽

2019 ◽

Vol 55 ◽

pp. 121-128 ◽

Cited By ~ 5

Author(s):

João Marcelo Lamim Ribeiro ◽

Marta Filizola

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Dynamics Simulations ◽

G Protein Coupled

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Molecular Dynamics Simulations of G Protein-Coupled Receptors

Molecular Informatics ◽

10.1002/minf.201100138 ◽

2012 ◽

Vol 31 (3-4) ◽

pp. 222-230 ◽

Cited By ~ 13

Author(s):

Agostino Bruno ◽

Gabriele Costantino

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Dynamics Simulations ◽

G Protein Coupled

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

Current Opinion in Structural Biology ◽

10.1016/j.sbi.2011.06.008 ◽

2011 ◽

Vol 21 (4) ◽

pp. 552-558 ◽

Cited By ~ 56

Author(s):

Jennifer M Johnston ◽

Marta Filizola

Keyword(s):

Molecular Dynamics ◽

Membrane Proteins ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Dynamics Simulations ◽

G Protein Coupled

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Interplay of G Protein-Coupled Receptors with the Membrane: Insights from Supra-Atomic Coarse Grain Molecular Dynamics Simulations

Chemical Reviews ◽

10.1021/acs.chemrev.6b00344 ◽

2016 ◽

Vol 117 (1) ◽

pp. 156-185 ◽

Cited By ~ 35

Author(s):

Xavier Periole

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Coarse Grain ◽

Dynamics Simulations ◽

G Protein Coupled

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Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling of G Protein-coupled Receptors with Ligand Selectivity: A2AAdenosine Receptor as an Example

Chemical Biology & Drug Design ◽

10.1111/cbdd.12607 ◽

2015 ◽

Vol 86 (6) ◽

pp. 1438-1450 ◽

Cited By ~ 3

Author(s):

Lingxiao Zeng ◽

Mengxin Guan ◽

Hongwei Jin ◽

Zhenming Liu ◽

Liangren Zhang

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Ligand Selectivity ◽

Dynamics Simulations ◽

G Protein Coupled

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Insights into G-Protein Coupled Receptors Activation from All-Atom Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2009.12.2266 ◽

2010 ◽

Vol 98 (3) ◽

pp. 419a-420a

Author(s):

Stefano Vanni ◽

Marilisa Neri ◽

Ivano Tavernelli ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Dynamics Simulations ◽

G Protein Coupled

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Endogenous lipid activated G protein-coupled receptors: Emerging structural features from crystallography and molecular dynamics simulations

Chemistry and Physics of Lipids ◽

10.1016/j.chemphyslip.2013.01.009 ◽

2013 ◽

Vol 169 ◽

pp. 46-56 ◽

Cited By ~ 27

Author(s):

Dow P. Hurst ◽

Marianne Schmeisser ◽

Patricia H. Reggio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

Structural Features ◽

G Protein Coupled Receptors ◽

Endogenous Lipid ◽

Dynamics Simulations ◽

G Protein Coupled

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Detection of Side Chain Rearrangements Mediating the Motions of Transmembrane Helices in Molecular Dynamics Simulations of G Protein-Coupled Receptors

Computational and Structural Biotechnology Journal ◽

10.1016/j.csbj.2017.01.001 ◽

2017 ◽

Vol 15 ◽

pp. 131-137 ◽

Cited By ~ 7

Author(s):

Zied Gaieb ◽

Dimitrios Morikis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptors ◽

Side Chain ◽

Transmembrane Helices ◽

Dynamics Simulations ◽

G Protein Coupled

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

Methods in Molecular Biology - Computational Methods for GPCR Drug Discovery ◽

10.1007/978-1-4939-7465-8_17 ◽

2017 ◽

pp. 351-364 ◽

Cited By ~ 6

Author(s):

Kristen A. Marino ◽

Marta Filizola

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

G Protein ◽

Small Molecule ◽

G Protein Coupled Receptors ◽

Dynamics Simulations ◽

G Protein Coupled ◽

Small Molecule Ligand

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Molecular Dynamics Simulations of the A2A G-Protein Coupled Receptor

Biophysical Journal ◽

10.1016/j.bpj.2019.11.2880 ◽

2020 ◽

Vol 118 (3) ◽

pp. 524a

Author(s):

Liam I. Haas-Neill ◽

Sarah Rauscher

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

G Protein ◽

G Protein Coupled Receptor ◽

Dynamics Simulations ◽

G Protein Coupled

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