pKaCalculations with QM/MM Free Energy Perturbations

2003 ◽  
Vol 107 (51) ◽  
pp. 14521-14528 ◽  
Author(s):  
Guohui Li ◽  
Qiang Cui
Keyword(s):  
Free Energy ◽  
Free Energy Perturbations

A molecular dynamics study on liquid 1-octanol. Part 3. Evaluating octanol/water partition coefficients of novel thrombin inhibitors via free-energy perturbations

2005 ◽  
Vol 102 (5) ◽  
pp. 542-553 ◽  
Author(s):  
César Augusto Fernandes De Oliveira ◽  
Cristiano Ruch Werneck Guimarães ◽  
Heloisa De Mello ◽  
Aurea Echevarria ◽  
Ricardo Bicca De Alencastro
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Partition Coefficients ◽  
Thrombin Inhibitors ◽  
Free Energy Perturbations

Thermodynamic Analysis of mRNA Cap Binding by the Human Initiation Factor eIF4E via Free Energy Perturbations

2009 ◽  
Vol 131 (50) ◽  
pp. 18139-18146 ◽  
Author(s):  
Cristiano R. W. Guimarães ◽  
David J. Kopecky ◽  
Jeff Mihalic ◽  
Shanling Shen ◽  
Shawn Jeffries ◽  
...  
Keyword(s):  
Free Energy ◽  
Thermodynamic Analysis ◽  
Initiation Factor ◽  
Free Energy Perturbations

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

2008 ◽  
Vol 4 (6) ◽  
pp. 985-1001 ◽  
Author(s):  
Markus Kaukonen ◽  
Pär Söderhjelm ◽  
Jimmy Heimdal ◽  
Ulf Ryde
Keyword(s):  
Free Energy ◽  
Proton Transfer ◽  
Quantum Mechanical ◽  
Free Energy Perturbations
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