A multiscale approach to triglycerides simulations: from atomistic to coarse-grained models and back.
نویسندگان
چکیده
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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عنوان ژورنال:
- Faraday discussions
دوره 158 شماره
صفحات -
تاریخ انتشار 2012