Triglyceride diffusion in one- and two-component medium: molecular dynamics simulation

Samarina, E.A.; Savina, K.N.; Oreshkin, A.A.; Knyazeva, O.S.; Kisil, S.I.; Dokukina, I.V.; Grachev, E.A.

Авторы: Samarina E.A., Savina K.N., Oreshkin A.A., Knyazeva O.S., Kisil S.I., Dokukina I.V., Grachev E.A.
Сборник: 6-th International Sym-posium and Schools for Young Scientists November 20-24, 2021: Programme. Book of Abstracts. Мoscow MEPhI, 2021
Тезисы
Год издания: 2021
Место издания: National Research Nuclear University MEPhI Moscow
Первая страница: 202
Последняя страница: 203
Аннотация: Triglycerides are the main form of lipid storage in a living cell. Lipid droplets are formed inside the cell to store triglycerides. These cellular organelles regulate the storage and hydrolysis of triglycerides. Lipid droplets reach the most significant size in white adipocyte cells. The size of a lipid droplet is not constant. Depending on a diet, the lipid composition of the contents of the droplet also varies. With a sharp transition from one long-term diet to another with a different lipid com-position, the contents of a lipid droplet may be considered a two-component medium in which mixing is possible due to diffusion pro-cesses. In this work, we study several different triglyceride molecules using the methods of full-atomic molecular dynamics simulation. Densities and diffusion coefficients of triglyceride molecules were obtained for one-component media (results correlate with available experimental data, and radial distribution functions were constructed to determine the aggregate state of the substance. In addition, the structure, physical properties, and dynamics of the transition layer between two types of triglycerides were investigated. The simulation results allow to estimate the coefficient of mutual diffusion.
Добавил в систему: Князева Ольга Сергеевна

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