pka calculations
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2020 ◽  
Vol 60 (10) ◽  
pp. 4442-4448
Author(s):  
Pedro B. P. S. Reis ◽  
Diogo Vila-Viçosa ◽  
Walter Rocchia ◽  
Miguel Machuqueiro


2020 ◽  
Vol 16 (7) ◽  
pp. 4655-4668 ◽  
Author(s):  
Alexey Aleksandrov ◽  
Benoît Roux ◽  
Alexander D. MacKerell


2019 ◽  
Vol 25 (5) ◽  
Author(s):  
Nicolas Tielker ◽  
Lukas Eberlein ◽  
Christian Chodun ◽  
Stefan Güssregen ◽  
Stefan M. Kast


2019 ◽  
Vol 275 ◽  
pp. 221-231 ◽  
Author(s):  
Ali Benayahoum ◽  
Samia Bouakkaz ◽  
Tarik Bordjiba ◽  
Mohamed Abdaoui


2018 ◽  
Author(s):  
Miguel Machuqueiro ◽  
Pedro Reis ◽  
Diogo Vila-Viçosa ◽  
Walter Rocchia


2017 ◽  
Author(s):  
Miguel Machuqueiro ◽  
Pedro Reis ◽  
Diogo Vila-Viçosa


2017 ◽  
Vol 57 (3) ◽  
pp. 572-583 ◽  
Author(s):  
Piyanat Meekrathok ◽  
Predrag Kukic ◽  
Jens Erik Nielsen ◽  
Wipa Suginta




2016 ◽  
Vol 18 (16) ◽  
pp. 11202-11212 ◽  
Author(s):  
S. Sastre ◽  
R. Casasnovas ◽  
F. Muñoz ◽  
J. Frau

Theoretical and quantitative prediction of pKa values at low computational cost is a current challenge in computational chemistry.



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