partial atomic charge
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scholarly journals Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

2019 ◽  
Vol 14 (1) ◽  
Author(s):  
Martin S. Engler ◽  
Bertrand Caron ◽  
Lourens Veen ◽  
Daan P. Geerke ◽  
Alan E. Mark ◽  
...  
Keyword(s):  
Atomic Charge ◽  
Partial Atomic Charge ◽  
Charge Assignment

Parameterization of empirical schemes of partial atomic charge calculation for reproducing the molecular electrostatic potential

2008 ◽  
Vol 419 (1) ◽  
pp. 57-61 ◽  
Author(s):  
D. A. Shulga ◽  
A. A. Oliferenko ◽  
S. A. Pisarev ◽  
V. A. Palyulin ◽  
N. S. Zefirov
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Atomic Charge ◽  
Partial Atomic Charge
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