Molecular and Continuum Modeling Methods for Understanding the Role of Polyphosphoinositides in Inducing Cellular Morphology Changes

Abstract

In this work we are presenting the coupling of the Dry Martini CG model for lipids with the lattice Boltzmann molecular dynamics technique that allows to include hydrodynamic interactions in implicit solvent CG simulations. We present the coupling of this force field with the OPEP CG model for proteins. These advances allow us to investigate systems and biophysical processes where the fluid environment and motion is key: for instance from vesicular and membrane fusion, shear effects, fluid transport across the membrane to protein aggregation in a membrane environment. We will showcase not only the basic coupling but also simulations of challenging systems, like a nanoreactor where enzymes, substrates and crowding proteins are confined by a lipid vesicle.