28 February

Molecular Modelling of Quatsome nanovesicles

Thursday 28 February 2019, 11:00am

Sala d'Actes Carles Miravitlles ICMAB, Campus UAB

ICMAB Thesis Defense

PhD Researcher: Sílvia Illa Tuset, Materials Simulation and Theory Group at ICMAB

Abstract: This thesis is devoted to the theoretical and computational study, at atomistic and molecular scales, of the properties of novel organic nanoparticles called Quatsomes (vesicles made by mixing CTAB cationic surfactant and cholesterol), as well as the interactions of Quatsomes with different types of fluorescent molecules.

The methodology employed is computational molecular modelling. It includes modelling of the interactions between molecules at different scales and resolutions (DFT electronic structure calculations, atomistic molecular mechanics force fields and coarse-grain molecular mechanics force fields) and molecular dynamics simulations at atomistic and coarse-grain molecular resolutions. Most of the results have observable consequences that have been confirmed experimentally.

Supervisors: Jordi Faraudo, Theory and Simulation, ICMAB and Swapans K. Pati, Theoretical Science Unit, JNCASR, India