scholarly journals Absolute binding free energy calculations: On the accuracy of computational scoring of protein-ligand interactions

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Nidhi Singh ◽  
Arieh Warshel
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Protein Ligand Interactions ◽  
Ligand Interactions ◽  
Binding Free Energy Calculations ◽  
Absolute Binding Free Energy

scholarly journals Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

2016 ◽  
Vol 31 (1) ◽  
pp. 71-85 ◽  
Author(s):  
Juyong Lee ◽  
Florentina Tofoleanu ◽  
Frank C. Pickard ◽  
Gerhard König ◽  
Jing Huang ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Blind Challenge ◽  
Binding Free Energy Calculations ◽  
Absolute Binding Free Energy
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