scholarly journals Improving pKa calculations with consideration of hydration entropy

1997 ◽  
Vol 10 (7) ◽  
pp. 809-814 ◽  
Author(s):  
J. Warwicker
Keyword(s):  
Pka Calculations

scholarly journals pKa calculations for class A beta-lactamases: methodological and mechanistic implications

1997 ◽  
Vol 73 (5) ◽  
pp. 2416-2426 ◽  
Author(s):  
X. Raquet ◽  
V. Lounnas ◽  
J. Lamotte-Brasseur ◽  
J.M. Frère ◽  
R.C. Wade
Keyword(s):  
Beta Lactamases ◽  
Class A ◽  
Pka Calculations

pKa calculations for class C ?-lactamases: The role of tyr-150

2000 ◽  
Vol 40 (1) ◽  
pp. 23-28 ◽  
Author(s):  
Josette Lamotte-Brasseur ◽  
Alain Dubus ◽  
Rebecca C. Wade
Keyword(s):  
Pka Calculations ◽  
Class C

Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides

2016 ◽  
Vol 18 (16) ◽  
pp. 11202-11212 ◽  
Author(s):  
S. Sastre ◽  
R. Casasnovas ◽  
F. Muñoz ◽  
J. Frau
Keyword(s):  
Amino Acids ◽  
Computational Chemistry ◽  
Computational Cost ◽  
Quantitative Prediction ◽  
Isodesmic Reaction ◽  
Pka Calculations ◽  
Current Challenge ◽  
Low Computational Cost ◽  
A Current

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

A priori pKa calculations and the hydration of organic anions

1989 ◽  
Vol 111 (12) ◽  
pp. 4190-4197 ◽  
Author(s):  
William L. Jorgensen ◽  
James M. Briggs
Keyword(s):  
A Priori ◽  
Organic Anions ◽  
Pka Calculations
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