Insights into Ligand Selectivity in Estrogen Receptor Isoforms:  Molecular Dynamics Simulations and Binding Free Energy Calculations

2008 ◽  
Vol 112 (9) ◽  
pp. 2719-2726 ◽  
Author(s):  
Juan Zeng ◽  
Weihua Li ◽  
Yaxue Zhao ◽  
Guixia Liu ◽  
Yun Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Estrogen Receptor ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Ligand Selectivity ◽  
Receptor Isoforms ◽  
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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