Continuum Treatment of Long-Range Interactions in Free Energy Calculations. Application to Protein−Ligand Binding.

1997 ◽  
Vol 101 (41) ◽  
pp. 8349-8362 ◽  
Author(s):  
Thomas Simonson ◽  
Georgios Archontis ◽  
Martin Karplus
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Long Range ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Long Range Interactions

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...

Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design

2014 ◽  
Vol 20 (20) ◽  
pp. 3323-3337 ◽  
Author(s):  
M. Reddy ◽  
C. Reddy ◽  
R. Rathore ◽  
Mark Erion ◽  
P. Aparoy ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
Ligand Binding ◽  
Free Energy Calculations ◽  
Binding Affinities ◽  
Structure Based Drug Design ◽  
Energy Calculations

scholarly journals Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

2016 ◽  
Vol 30 (9) ◽  
pp. 743-751 ◽  
Author(s):  
Nanjie Deng ◽  
William F. Flynn ◽  
Junchao Xia ◽  
R. S. K. Vijayan ◽  
Baofeng Zhang ◽  
...  
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Large Scale ◽  
Free Energy Calculations ◽  
Grand Challenge ◽  
Energy Calculations ◽  
Scale Free ◽  
D3r Grand Challenge 2015
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