Very fast empirical prediction and rationalization of protein pKa values

2005 ◽  
Vol 61 (4) ◽  
pp. 704-721 ◽  
Author(s):  
Hui Li ◽  
Andrew D. Robertson ◽  
Jan H. Jensen
Keyword(s):  
Pka Values ◽  
Empirical Prediction ◽  
Protein Pka

scholarly journals pKD: re-designing protein pKa values

2006 ◽  
Vol 34 (Web Server) ◽  
pp. W48-W51 ◽  
Author(s):  
B. M. Tynan-Connolly ◽  
J. E. Nielsen
Keyword(s):  
Pka Values ◽  
Protein Pka

scholarly journals NMR Determination of Protein pKa Values in the Solid State

2010 ◽  
Vol 1 (10) ◽  
pp. 1623-1628 ◽  
Author(s):  
Heather L. Frericks Schmidt ◽  
Gautam J. Shah ◽  
Lindsay J. Sperling ◽  
Chad M. Rienstra
Keyword(s):  
Solid State ◽  
Pka Values ◽  
Protein Pka

scholarly journals Rapid Calculation of Protein pKa Values Using Rosetta

2012 ◽  
Vol 103 (3) ◽  
pp. 587-595 ◽  
Author(s):  
Krishna Praneeth Kilambi ◽  
Jeffrey J. Gray
Keyword(s):  
Pka Values ◽  
Rapid Calculation ◽  
Protein Pka

scholarly journals Bayesian model aggregation for ensemble-based estimates of protein pKa values

2013 ◽  
Vol 82 (3) ◽  
pp. 354-363 ◽  
Author(s):  
Luke J. Gosink ◽  
Emilie A. Hogan ◽  
Trenton C. Pulsipher ◽  
Nathan A. Baker
Keyword(s):  
Bayesian Model ◽  
Pka Values ◽  
Model Aggregation ◽  
Protein Pka

scholarly journals Redesigning protein pKa values

2006 ◽  
Vol 16 (2) ◽  
pp. 239-249 ◽  
Author(s):  
B. M. Tynan-Connolly ◽  
J. E. Nielsen
Keyword(s):  
Pka Values ◽  
Protein Pka

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

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