Mapping the Functional Binding Sites of Cholesterol in β2-Adrenergic Receptor by Long-Time Molecular Dynamics Simulations

2013 ◽  
Vol 117 (4) ◽  
pp. 1085-1094 ◽  
Author(s):  
Xiaohui Cang ◽  
Yun Du ◽  
Yanyan Mao ◽  
Yuanyuan Wang ◽  
Huaiyu Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Sites ◽  
Adrenergic Receptor ◽  
Long Time ◽  
Β2 Adrenergic Receptor ◽  
Dynamics Simulations

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.

scholarly journals Molecular Dynamics Simulations of Kir2.2 and Cholesterol Reveal State- and Concentration-Dependent Binding Sites

2019 ◽  
Vol 116 (3) ◽  
pp. 41a
Author(s):  
Nicolas Barbera ◽  
Manuela A. Ayee ◽  
Belinda S. Akpa ◽  
Irena Levitan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Sites ◽  
Dynamics Simulations

scholarly journals Investigating Cryptic Binding Sites by Molecular Dynamics Simulations

2020 ◽  
Vol 53 (3) ◽  
pp. 654-661 ◽  
Author(s):  
Antonija Kuzmanic ◽  
Gregory R. Bowman ◽  
Jordi Juarez-Jimenez ◽  
Julien Michel ◽  
Francesco L. Gervasio
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Sites ◽  
Cryptic Binding Sites ◽  
Dynamics Simulations
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