scholarly journals Limits of Free Energy Computation for Protein−Ligand Interactions

2010 ◽  
Vol 6 (5) ◽  
pp. 1769-1776 ◽  
Author(s):  
Kenneth M. Merz
Keyword(s):  
Free Energy ◽  
Protein Ligand Interactions ◽  
Ligand Interactions ◽  
Energy Computation ◽  
Free Energy Computation

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

2017 ◽  
Vol 57 (4) ◽  
pp. 846-863 ◽  
Author(s):  
Juan Pablo Arcon ◽  
Lucas A. Defelipe ◽  
Carlos P. Modenutti ◽  
Elias D. López ◽  
Daniel Alvarez-Garcia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Binding Free Energy ◽  
Mixed Solvents ◽  
Protein Ligand Interactions ◽  
Ligand Interactions
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