Accuracy Assessment and Automation of Free Energy Calculations for Drug Design

2013 ◽  
Vol 54 (1) ◽  
pp. 108-120 ◽  
Author(s):  
Clara D. Christ ◽  
Thomas Fox
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
Accuracy Assessment ◽  
Free Energy Calculations ◽  
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...

Rigorous Free Energy Calculations in Structure-Based Drug Design

2010 ◽  
Vol 29 (8-9) ◽  
pp. 570-578 ◽  
Author(s):  
Julien Michel ◽  
Nicolas Foloppe ◽  
Jonathan W. Essex
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
Free Energy Calculations ◽  
Structure Based Drug Design ◽  
Energy Calculations

In-silico Methods of Drug Design: Molecular Simulations and Free Energy Calculations

2019 ◽  
pp. 521-533 ◽  
Author(s):  
Fortunatus Chidolue Ezebuo ◽  
Prem P. Kushwaha ◽  
Atul K. Singh ◽  
Shashank Kumar ◽  
Pushpendra Singh
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
In Silico ◽  
Molecular Simulations ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
In Silico Methods

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
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