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 analysis

2014 ◽  
Vol 16 (30) ◽  
pp. 15874 ◽  
Author(s):  
Qifeng Bai ◽  
Horacio Pérez-Sánchez ◽  
Yang Zhang ◽  
Yonghua Shao ◽  
Danfeng Shi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Water Channel ◽  
Dynamics Simulation ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Inactive Conformation ◽  
Markov State Model ◽  
Markov State
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