Inclusion of Solvation in Ligand Binding Free Energy Calculations Using the Generalized-Born Model

1999 ◽  
Vol 121 (35) ◽  
pp. 8033-8043 ◽  
Author(s):  
Xiaoqin Zou ◽  
Yaxiong ◽  
Irwin D. Kuntz
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Generalized Born ◽  
Energy Calculations ◽  
Born Model ◽  
Generalized Born Model ◽  
Binding Free Energy Calculations

scholarly journals Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

2021 ◽  
Author(s):  
Yuriy Khalak ◽  
Gary Tresdern ◽  
Matteo Aldeghi ◽  
Hannah Magdalena Baumann ◽  
David L. Mobley ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Discovery ◽  
Drug Design ◽  
Ligand Binding ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Free Energies ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Binding Free Energies

The recent advances in relative protein-ligand binding free energy calculations have shown the value of alchemical methods in drug discovery. Accurately assessing absolute binding free energies, although highly desired, remains...

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