A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back

Faraday Discuss. 2012:158:479-92; discussion 493-522. doi: 10.1039/c2fd20037f.

Abstract

The aim of this paper is to provide a simulation strategy to study the liquid-solid transition of triglycerides. The strategy is based on a multiscale approach. A coarse-grained model, parameterized on the basis of reference atomistic simulations, has been used to model the liquid-solid transition. A reverse mapping procedure has been proposed to reconstruct atomistic models from coarse-grained configurations and validated against experimental structural properties. The nucleation and growth of the crystalline order have been analysed in terms of several properties.

MeSH terms

  • Computer Simulation
  • Crystallization
  • Kinetics
  • Models, Chemical*
  • Phase Transition
  • Temperature
  • Thermodynamics
  • Triglycerides / chemistry*

Substances

  • Triglycerides