Multi-scale modelling and coarse-grained analysis of triglycerides dynamics

The paper is focused on Molecular Dynamics (MD) simulations of liquid triglycerides. Triglycerides are the major constituents of edible lipids and therefore represent a key topic in the field of medical science and food engineering. The main drawback of using MD for any practical application is the computational cost needed for long run simulations. Here we present a first effort to overcome this drawback by considering the synergy of two approaches: (a) a coarse-grained modelling of triglycerides molecules which allows the reduction of the equivalent simulation time for more than one order of magnitude with respect to the atomistic simulations; (b) the so-called coarse timestepper approach (Kevrekidis et al., 2003), which can be used to accelerate the atomistic time evolution computations directly. We show how, using a coarse-grained model, one may reach simulation times of one order of magnitude lower with respect to the atomistic simulations. Moreover, applying the time stepper approach we are able to reduce the simulation time one more order of magnitude, giving an overall gain of two orders of magnitude. © 2010 Elsevier B.V. All rights reserved.