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

scholarly journals Thermodynamic Analysis of the Formation of FCC and BCC Solid Solutions of Ti-Based Ternary Alloys by Mechanical Alloying

Metals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 510 ◽  
Author(s):  
Claudio Aguilar ◽  
Carola Martinez ◽  
Karem Tello ◽  
Sergio Palma ◽  
Adeline Delonca ◽  
...  
Keyword(s):  
Free Energy ◽  
Mechanical Alloying ◽  
Gibbs Free Energy ◽  
Thermodynamic Analysis ◽  
Solid Solutions ◽  
Ternary Systems ◽  
Solubility Limit ◽  
Ternary Alloys ◽  
Energy Of Mixing ◽  
Free Energy Of Mixing

A thermodynamic analysis of the synthesis of face-centred cubic (fcc) and body-centred cubic (bcc) solid solutions of Ti-based alloys produced by mechanical alloying was performed. Four Ti-based alloys were analysed: (i) Ti-13Ta-3Sn (at.%), (ii) Ti-30Nb-13Ta (at.%), (iii) Ti-20Nb-30Ta (wt. %) and (iv) Ti-33Nb-4Mn (at.%). The milled powders were characterized by X-ray diffraction, and the crystallite size and microstrain were determined using the Rietveld and Williamson–Hall methods. The Gibbs free energy of mixing for the formation of a solid solution of the three ternary systems (Ti-Ta-Sn, Ti-Nb-Ta and Ti-Nb-Mn) was calculated using an extended Miedema’s model, applying the Materials Analysis Applying Thermodynamics (MAAT) software. The values of the activity of each component were determined by MAAT. It was found that increasing the density of crystalline defects, such as dislocations and crystallite boundaries, changed the solubility limit in these ternary systems. Therefore, at longer milling times, the Gibbs free energy increases, so there is a driving force to form solid solutions from elemental powders. Finally, there is agreement between experimental and thermodynamic data confirming the formation of solid solutions.

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