Nanostructured Surface wettability and their interaction with lipid vesicles. A computational analysis of the involved intermolecular forces

Abstract

Research on how cells interact with different entities is a main topic in multiple fields of the scientific community, chemistry included. When a cell and a solid interact, the molecular-scale mechanisms of the interaction between the lipidic membrane of a cell and the surface of a solid are poorly understood due to experimental limitations. Computer simulations are used with the objective to surpass these difficulties, so a greater understanding of the mechanisms can be gained. More precisely, coarse-grained molecular dynamics simulations are the elected tools when studying these processes, involving lipid vesicles, at the molecular level. In this project, simulations have been conducted to study the interactions between solvents and lipid vesicles with a wide variety of contacting surfaces whose physicochemical properties are adjusted by coating them with different series of neutral molecules and varying their heights. The motivation of the simulations is to firstly, obtain information of the surface free energy of the solid, a property related to wetting, and then perform an exhaustive analysis of the nature of the surface and the molecular-scale mechanisms of its interaction with the lipidic vesicle. The software package chosen to perform the simulations has been GROMACS (Groningen Machine for Chemical Simulations). Furthermore, the data derived from the simulations has been analyzed with a Python script.