Investigation of binding mechanism and downregulation of elacestrant for wild and L536S mutant estrogen receptor‐α through molecular dynamics simulation and binding free energy analysis

2019 ◽  
Vol 41 (2) ◽  
pp. 97-109 ◽  
Author(s):  
Kalaiarasi Chinnasamy ◽  
Manjula Saravanan ◽  
Kumaradhas Poomani
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Estrogen Receptor ◽  
Molecular Dynamics Simulation ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Estrogen Receptor Α ◽  
Dynamics Simulation ◽  
Binding Mechanism ◽  
Free Energy Analysis

Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis

2016 ◽  
Vol 12 (11) ◽  
pp. 3396-3406 ◽  
Author(s):  
Juan Wang ◽  
Mao Shu ◽  
Yuanqiang Wang ◽  
Yong Hu ◽  
Yuanliang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Energy Analysis ◽  
Binding Free Energy ◽  
Rational Drug Design ◽  
Dynamics Simulation ◽  
Rational Drug ◽  
Combined Strategy ◽  
Free Energy Analysis

Employing the combined strategy to identify novel CCR5 inhibitors and provide a basis for rational drug design.

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