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MD computer simulations

We perform Molecular dynamics (MD), which is a computational method that calculates the time dependent behavior of a molecular systems such as lipids membranes or vesicles. It provides detailed informations about the structure, dynamics and thermodynamics of a system.

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Figure: DSPC bilayer in fluid phase

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GROningen MAchine for Chemical Simulations (GROMACS) is one of the molecular dynamics engine used in the team. It is first designed for biochemical molecules (proteins, lipids and nucleic acids) but could also be used for polymers. This is a fast, popular and open-source software (http://www. gromacs.org/)

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Martini is a coarse-grained force field suitable for bio-molecular systems such as phospholipids. In contrary to all-atoms simulations, the Martini model is based on a four-to-one mapping. For instance, the water Martini bead is in reality composed by four water molecules.