Understanding the selectivity of inhibitors toward PI4KIIIα and PI4KIIIβ based molecular modeling

2019 ◽  
Vol 21 (39) ◽  
pp. 22103-22112 ◽  
Author(s):  
Shuaizhen Tian ◽  
Jinzhe Zeng ◽  
Xiao Liu ◽  
Jianzhong Chen ◽  
John Z. H. Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations ◽  
Phosphatidylinositol 4

Molecular dynamics simulations and binding free energy calculations are combined to investigate the selectivity of inhibitors toward type III phosphatidylinositol 4 kinases.

Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations

2015 ◽  
Vol 11 (2) ◽  
pp. 423-435 ◽  
Author(s):  
Robert B. Sandberg ◽  
Martina Banchelli ◽  
Carlo Guardiani ◽  
Stefano Menichetti ◽  
Gabriella Caminati ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document