Revealing binding selectivity of ligands toward murine double minute 2 and murine double minute X based on molecular dynamics simulations and binding free energy calculations

2019 ◽  
Vol 38 (17) ◽  
pp. 5081-5094 ◽  
Author(s):  
Shuhua Shi ◽  
Kai Sui ◽  
Weizhe Liu ◽  
Yanzi Lei ◽  
Shaolong Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Double Minute ◽  
Murine Double Minute ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations

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
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