scholarly journals Search for β2 Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

PLoS ONE ◽  
2014 ◽  
Vol 9 (9) ◽  
pp. e107837 ◽  
Author(s):  
Qifeng Bai ◽  
Yonghua Shao ◽  
Dabo Pan ◽  
Yang Zhang ◽  
Huanxiang Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Virtual Screening ◽  
Grid Computing ◽  
Molecular Dynamics Simulations ◽  
Adrenergic Receptor ◽  
Binding Modes ◽  
Receptor Ligands ◽  
Β2 Adrenergic Receptor ◽  
Dynamics Simulations ◽  
Adrenergic Receptor Ligands

Stereoselective binding of agonists to the β2-adrenergic receptor: insights into molecular details and thermodynamics from molecular dynamics simulations

2017 ◽  
Vol 13 (5) ◽  
pp. 910-920 ◽  
Author(s):  
Anita Plazinska ◽  
Wojciech Plazinski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Adrenergic Receptor ◽  
Enhanced Sampling ◽  
Β2 Adrenergic Receptor ◽  
Dynamics Simulations

Enhanced-sampling molecular dynamics simulations show the molecular details of stereospecific binding of agonists to the β2-adrenergic receptor.

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