Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations

2019 ◽  
Vol 38 (5) ◽  
pp. 1435-1447 ◽  
Author(s):  
Ying Wang ◽  
Shasha Feng ◽  
Huiyuan Gao ◽  
Jian Wang
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
3D Qsar ◽  
Molecular Dynamic Simulations ◽  
Gram Negative Bacteria ◽  
Dynamic Simulations ◽  
Gram Negative

Studies on the bioactivities and molecular mechanism of antioxidant peptides by 3D-QSAR, in vitro evaluation and molecular dynamic simulations

2020 ◽  
Vol 11 (4) ◽  
pp. 3043-3052 ◽  
Author(s):  
Wenli Yan ◽  
Guimei Lin ◽  
Rong Zhang ◽  
Zhen Liang ◽  
Wenjuan Wu
Keyword(s):  
Molecular Dynamic ◽  
Molecular Mechanism ◽  
3D Qsar ◽  
Md Simulations ◽  
Molecular Dynamic Simulations ◽  
Antioxidant Peptides ◽  
Dynamic Simulations ◽  
In Vitro Evaluation

The bioactivities and molecular mechanism of two novel antioxidant peptides were investigated by 3D-QSAR, in vitro evaluation and MD simulations.

Sign in / Sign up

Export Citation Format

Share Document