Coarse-grain molecular dynamics simulations of lipids in oil-water mixture

Published: 15 November 2016| Version 1 | DOI: 10.17632/rkm23cmsxt.1
Edoardo Paluan


The aim of the task was to investigate lipid self-assembly when using coarse-grain molecular dynamics simulations. Coarse-grain models reduce the number of degrees of freedom by combining atoms into a coarse-grain bead, thus reducing the number of interactive sites needed to represent a molecule. A decrease in the number of sites results in a decrease in the number of computations leading to a decrease in the time required to model such systems. However, some of the detail is lost from the atomistic representation, but the tradeoff serves the scope of this project. The force field used was the MARTINI force field which combines four heavy atoms and their corresponding hydrogens into a single entity.



Lipids, Micelle, Water, Molecular Simulation, Oil