The study of detailed mechanism of polymer/ biological membrane interactions using computer simulation

• Antragsteller: Professor Dr. Danilo Roccatano
• Fachliche Zuordnung: Polymermaterialien
• Förderung: Förderung von 2008 bis 2014
• Projektkennung: Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 56358298

The understanding of interactions of biocompatible block polymers with biological interfaces has important technological applications in industry and in medicine. In particular, triblocked polymer based on polyethylenoxide (PEO) and polypropilenoxyde (PPO), are broadly used for biotechnological and biomedical applications. Despite these applications, atomic details on interaction mechanism of the polymer with the biological system are not yet completely understood. The current proposed project aims at performing theoretical investigations, of the interactions between triblock copolymers (single chains and micelles) with water/air and biological interfaces, using computer simulations methods at atomistic and coarse-grained scale. In particular, new models of PEO-PPO-PEO triblock copolymers will be used to analyze their interactions with dimyristoylphospatidylcholine (DMPC) lipid bilayer. This study will be conducted by performing Molecular Dynamics and Steered Molecular Dynamics simulations of the polymers with DMPC membrane. The results of the atomistic studies will be applied to create coarse-grained models of triblock copolymers, which can in turn be used to extend the study on large scale phenomena. In particular, we aim at studying the interaction of a complete polymeric micelle with biological membrane. We believe that these studies will improve our knowledge of polymer/biological membrane interactions at atomic and coarse-grained level. The results and the polymer models will be also useful for technological (e.g.: biocompatibility) and medical (e.g.: drug delivery) applications.

• DFG-Verfahren: Sachbeihilfen
• Internationaler Bezug: Italien
• Beteiligte Person: Dr. Guiseppe Milano