Mesoscopic modelling of synthetic and biological i.. (POLION)
Mesoscopic modelling of synthetic and biological ionic macromolecular systems
Date du début: 1 nov. 2013,
Date de fin: 31 oct. 2017
"The project aims at reinforcing of existing and establishing new research collaboration between 3 Research Institutions based in France, Netherlands and Czech Republic and partner organization from Russian Academy of Sciences working in the domain of physical, theoretical and computational chemistry of advanced polymer materials and biomacromolecules. We aim to benefit from complementarity of world-leading expertises of participating teams and to combine efforts of analytical theory and diverse numerical computer modelling approaches for the study of architecturally complex, including supra-molecular, structures formed by synthetic or biological macromolecules. Our ultimate goal is to understand how topological complexity in combination with multitude of competing molecular interactions (ionic, hydrophobic, etc.) govern solution and stimuli-responsive properties of macromolecules and supra-macromolecular assemblies. A strong emphasis will be made on application of concepts and computational methods of polymer science for understanding of structure and performance of biomacromolecular assemblies operating in living systems. Methodologically, we plan to combine molecular-realistic self-consistent field modelling with Molecular Dynamics and Monte Carlo simulations supported by analytical theory. In addition to getting new valuable insights for material science and molecular biology, we aim at developing novel highly efficient hybrid computational algorithms and corresponding computer codes. The scientific program will be implemented through a systems of exchange visits of early stage and experienced researchers with a dual goal to bring their complementary expertises to the partner laboratories and to get trained and to benefit from techniques mastered by hosting partners, but missing in other institutions. Joint networking activities (workshops, summer schools) will complement and intensify the knowledge transfer."
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