Free-Energy Analysis of Peptide Binding in Lipid Membrane Using All-Atom Molecular Dynamics Simulation Combined with Theory of Solutions

2018 ◽  
Vol 122 (13) ◽  
pp. 3219-3229 ◽  
Author(s):  
Tomoko Mizuguchi ◽  
Nobuyuki Matubayasi
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Energy Analysis ◽  
Lipid Membrane ◽  
Peptide Binding ◽  
Dynamics Simulation ◽  
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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