Research group implementing the 1st part of the Project
THE SCOPE OF THE RESEARCH
In the first part of the Project two main scientific goals were addressed. The first started with computer simulations of mixtures of biopolymers with Active Pharmaceutical Ingredients (APIs); e.g., cellulose, hyaluronic acid (20%), taurine (5%) aimed at the design of formulations for the HTE technique. Short-time atomistic MD simulations were run and coarse-grained models prepared to be subjected to a long time Monte Carlo Dynamic Lattice Liquid (DLL) calculations at ARUZ. Surprisingly unusual results prompt us to study the interaction between di-sugars (glucose, hyaluronic acid, HCP, chitosan, heparin) in terms of energetics of their complexation and interactions with proteins. In the second goal, theoretical guidance for the improvement of compounds to be used in the RNA-inspired polymer degradation has been addressed. It included studies of the mechanism of polymers carrying a phosphoester moiety as a breaking point – the influence of the length of the pendant on the reaction rate has been investigated. Furthermore, the predictions of the ratio of the cyclization/cleavage rates for different moieties used as a breaking point have been performed.