Adrien Berthault

MOLECULAR SIMULATION OF MIXTURES IN LIPID BILAYERS

The main goal of this Doctoral thesis is to extend a fast and reliable method (Single Chain Mean Field) to study mixtures at equilibrium and in particular mixtures of lipids and small colloids inserted into lipid membranes, able to consider the presence of additional components and bridge molecular simulation models and elastic theories for amphiphilic membranes. In order to achieve this objective, we proposed to parametrise the parameters for the Single Chain Mean Field method to reproduce the features of DMPC lipid bilayers at equilibrium involving comparisons with previously published simulation results and experimental data. The thesis reports the work performed to achieve the specific objectives of this doctoral thesis: reliable fully parametrised molecular details able to reproduce the behaviour of lipid membranes made of a single type of component, the study of their equilibrium properties interacting with additional molecules and their effects on the line tension for the specific case of the pore creation and a dynamical approach to study the dynamics of membranes made of various amphiphilic chains, in particular in the presence of pores.

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