scholarly journals On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations

2019 ◽  
Vol 116 (3) ◽  
pp. 47a
Author(s):  
William Menzer ◽  
Bing Xie ◽  
David D.L. Minh
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
End Point ◽  
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...

scholarly journals Simple Entropy Terms for End-Point Binding Free Energy Calculations

2018 ◽  
Vol 14 (11) ◽  
pp. 6035-6049 ◽  
Author(s):  
William M. Menzer ◽  
Chen Li ◽  
Wenji Sun ◽  
Bing Xie ◽  
David D. L. Minh
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
End Point ◽  
Binding Free Energy Calculations
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