scholarly journals Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

2018 ◽  
Vol 33 (1) ◽  
pp. 105-117 ◽  
Author(s):  
Xibing He ◽  
Viet H. Man ◽  
Beihong Ji ◽  
Xiang-Qun Xie ◽  
Junmei Wang
Keyword(s):  
Ligand Binding ◽  
Interaction Energy ◽  
Energy Method ◽  
Cathepsin S ◽  
Grand Challenge ◽  
Binding Affinities ◽  
Linear Interaction ◽  
Linear Interaction Energy

A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method

2015 ◽  
Vol 61 ◽  
pp. 44-52 ◽  
Author(s):  
Erik Rosendahl Kjellgren ◽  
Oliver Emil Skytte Glue ◽  
Peter Reinholdt ◽  
Julie Egeskov Meyer ◽  
Jacob Kongsted ◽  
...  
Keyword(s):  
Comparative Study ◽  
Interaction Energy ◽  
Energy Method ◽  
Binding Affinities ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Phosphodiesterase 10A

Atomistic Prediction of Sorption Free Energies of Cationic Aromatic Amines on Montmorillonite: A Linear Interaction Energy Method

2014 ◽  
Vol 1 (6) ◽  
pp. 284-289 ◽  
Author(s):  
Milinda Samaraweera ◽  
William Jolin ◽  
Dharni Vasudevan ◽  
Allison A. MacKay ◽  
José A. Gascón
Keyword(s):  
Interaction Energy ◽  
Energy Method ◽  
Aromatic Amines ◽  
Free Energies ◽  
Linear Interaction ◽  
Linear Interaction Energy
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