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Excess interfacial energy change of solid/aqueous salt solution system with increasing salt concentration at a constant charge-determining ion activity based on the Gibbs equation and ionic components of charge

100%
Ratajczak T., Drzymala J.
Open Chemistry
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2012
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vol. 10
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issue 6
1927-1932
EN
A thermodynamic equation relating the change of interfacial excess (Gibbs) energy in the solid/aqueous salt solution system, caused by a variation of concentration of inorganic salt at a constant charge-determining ion activity, temperature and pressure, is derived. The equation is based on the Gibbs equation and ionic components of charge parameters. On the basis of literature experimental data for the AgI/aqueous KNO3 and TiO2/aqueous NaCl systems it was shown that the interfacial excess energy decreases with increasing salt concentration due to variation of the ionic components of charge of the interface. [...]
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New functionality of RNAComposer: an application to shape the axis of miR160 precursor structure

52%
Antczak M., Popenda M., Zok T., Sarzynska J., Ratajczak T., Tomczyk K., Adamiak R., Szachniuk M.
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2016
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vol. 63
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issue 4
737-744
EN
RNAComposer is a fully automated, web-interfaced system for RNA 3D structure prediction, freely available at http://rnacomposer.cs.put.poznan.pl/ and http://rnacomposer.ibch.poznan.pl/. Its main components are: manually curated database of RNA 3D structure elements, highly efficient computational engine and user-friendly web application. In this paper, we demonstrate how the latest additions to the system allow the user to significantly affect the process of 3D model composition on several computational levels. Although in general our method is based on the knowledge of secondary structure topology, currently the RNAComposer offers a choice of six incorporated programs for secondary structure prediction. It also allows to apply a conditional search in the database of 3D structure elements and introduce user-provided elements into the final 3D model. This new functionality contributes to a significant improvement of the predicted 3D model reliability and it facilitates a better model adjustment to the experimental data. This is exemplified based on the RNAComposer application for modelling of the 3D structures of precursors of the miR160 family members.
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