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The role of hydrogen bonding and water dynamics in the self-assembly of proteins and lipids: a comprehensive experimental and computational investigation


"The plan proposed for the two-year Marie-Curie fellowship aims at providing the applicant with the hands on experience and theoretical knowledge required to undertake an independent simulation activity in soft condensed matter physics. This is intended to complement the experimental activity on the same subject already carried out by the applicant Dr. Antonio Benedetto.

Experimental and computational work will continue in parallel after the completion of the fellowship, providing a privileged basis for acquiring a leadership role in bio-physics soft-matter research.

Training in computational methods will take place at Queen's University of Belfast, supervised by Prof. Pietro Ballone. The acquisition of modelling and simulation experience will be driven by the development of three different but related sub-projects, concerning: (i) the role of water in the equilibrium polymerisation of actin and tubulin; (ii) the interaction of room-temperature ionic liquids with lipid bilayers; (iii) the role of hydrogen bonding and hydrophobicity in the stabilisation of amyloid fibrils, with insulin as a prototype system.

In all these problems, hydrogen bonding, hydrophobicity/hidrophilicity, and the dynamics of water molecules play the central role. Neutron scattering and simulation both represent powerful tools to investigate these properties, and their combination will provide a direct and microscopic view of the systems under investigation.

Besides providing a comprehensive training in atomistic simulation to Dr. A. Benedetto, the three subprojects are expected to provide a wealth of important new results, with important implications for pharmacology, toxicology, environmental sciences, nanotechnology and medicine.

The training and scientific work will be complemented by a series of outreach activities that are discussed in the application."

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4 Dublin

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Ireland Eastern and Midland Dublin
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Donal Doolan (Mr.)
EU contribution
No data