Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations

2019 ◽  
Vol 38 (4) ◽  
pp. 985-996 ◽  
Author(s):  
Jianzhong Chen ◽  
Laixue Pang ◽  
Wei Wang ◽  
Lifei Wang ◽  
John Z. H. Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
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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