Influence of Hyperthermophilic Protein Cren7 on the Stability and Conformation of DNA: Insights from Molecular Dynamics Simulation and Free Energy Analysis

2012 ◽  
Vol 116 (41) ◽  
pp. 12415-12425 ◽  
Author(s):  
Lin Chen ◽  
Ji-Long Zhang ◽  
Li-Ying Yu ◽  
Qing-Chuan Zheng ◽  
Wen-Ting Chu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulation ◽  
Energy Analysis ◽  
Dynamics Simulation ◽  
The Stability ◽  
Free Energy Analysis ◽  
Hyperthermophilic Protein

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.

Sign in / Sign up

Export Citation Format

Share Document