Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics

2015 ◽  
Vol 11 (1) ◽  
pp. 275-286 ◽  
Author(s):  
Min Lv ◽  
Shuying Ma ◽  
Yueli Tian ◽  
Xiaoyun Zhang ◽  
Wenjuan Lv ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Protein Interaction ◽  
Computational Studies ◽  
Inhibitor Protein ◽  
Binding Mechanism ◽  
Interaction Diagram ◽  
Dynamics Simulations

The 3D inhibitor–protein interaction diagram of (a) the Chk1–5a complex (ΔGpred = −45.64 kcal mol−1) and (b) the Chk1–31 complex (ΔGpred = −35.28 kcal mol−1) obtained from molecular dynamics simulations.

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations
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