A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back
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Updated: May 16, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Antonio Brasiello1, Silvestro Crescitelli, Giuseppe Milano
1University of Salerno, Department of Industrial Engineering, via Ponte Don Melillo, 84084 Fisciano (SA), Italy.
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.
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