Task 1.1. Theoretical and numerical tools for paramagnetic systems – (UNIFI, UWM, UMONS, UROS) Development of advanced theoretical models of field dependent relaxation processes in solutions of paramagnetic complexes encapsulated in nanoparticles.
Task 1.2. Models of relaxation processes in biomolecules and biomaterials – (ABDN, UNIFI, UWM) The presence of 14N nuclei in biomolecules combined with slow dynamics requires detailed modeling, accounting for the structural and dynamical heterogeneity of this category of systems.
Task 1.3. Development of software tools – (UNIFI, UWM) Development of numerical tools for the analysis of relaxation data of biomolecular (diamagnetic and paramagnetic) systems as well as ionic systems. Dedicated data processing algorithms (SVD-based methods, multidimensional fitting algorithms, …) will be used.
Task 1.4. Combining data analysis and acquivision software – (IST, ABDN, STELAR) A prototype system for communication between the data acquisition software and the data analysis software for improved automated data analyses will be provided.
Task 1.5. Molecular dynamics simulations – (IST, UROS) MD simulations of dynamical processes in selected diamagnetic and paramagnetic systems will be carried out to validate the choices of the motional models incorporated into the software package for data analysis. Special focus will be put on hydrated biomolecular systems for validating the motional models applied and verifying the existence of water fractions of different mobility.
https://cordis.europa.eu/project/id/101072758
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