scholarly journals A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations

2021 ◽  
Author(s):  
Yunhui Ge ◽  
David F. Hahn ◽  
David L. Mobley
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Method Performance ◽  
Energy Calculations ◽  
Relative Binding ◽  
Electrostatic Method ◽  
Binding Free Energy Calculations

scholarly journals FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations

2021 ◽  
Author(s):  
Stamatia Zavitsanou ◽  
Alexandros Tsengenes ◽  
Michail Papadourakis ◽  
Giorgio Amendola ◽  
Alexios Chatzigoulas ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Web Based ◽  
Energy Calculations ◽  
Relative Binding ◽  
Binding Free Energy Calculations

scholarly journals Relative Binding Free Energy Calculations Applied to Protein Homology Models

2016 ◽  
Vol 56 (12) ◽  
pp. 2388-2400 ◽  
Author(s):  
Daniel Cappel ◽  
Michelle Lynn Hall ◽  
Eelke B. Lenselink ◽  
Thijs Beuming ◽  
Jun Qi ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Protein Homology ◽  
Energy Calculations ◽  
Relative Binding ◽  
Binding Free Energy Calculations ◽  
Homology Models
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