Thermodynamic Analysis of Thrombin Inhibition by Benzamidine andp-Methylbenzamidine via Free-Energy Perturbations:  Inspection of Intraperturbed-Group Contributions Using the Finite Difference Thermodynamic Integration (FDTI) Algorithm

2002 ◽  
Vol 106 (2) ◽  
pp. 466-476 ◽  
Author(s):  
Cristiano Ruch Werneck Guimarães ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Free Energy ◽  
Finite Difference ◽  
Thermodynamic Analysis ◽  
Thermodynamic Integration ◽  
Group Contributions ◽  
Thrombin Inhibition ◽  
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

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

Thrombin Inhibition by Novel Benzamidine Derivatives:  A Free-Energy Perturbation Study

2002 ◽  
Vol 45 (23) ◽  
pp. 4995-5004 ◽  
Author(s):  
Cristiano Ruch Werneck Guimarães ◽  
Ricardo Bicca de Alencastro
Keyword(s):  
Free Energy ◽  
Free Energy Perturbation ◽  
Thrombin Inhibition ◽  
Energy Perturbation

Grain-boundary free energy via thermodynamic integration

2006 ◽  
Vol 124 (6) ◽  
pp. 064707 ◽  
Author(s):  
Mark T. Lusk ◽  
Michael R. Fellinger ◽  
Paul D. Beale
Keyword(s):  
Free Energy ◽  
Grain Boundary ◽  
Thermodynamic Integration
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