Coarse-grain molecular dynamics simulations of lipids in oil-water mixture

The aim of the task was to investigate lipid self-assembly when using coarse-grain molecular dynamics simulations. Coarse-grain models reduce the number of degrees of freedom by combining atoms into a coarse-grain bead, thus reducing the number of interactive sites needed to represent a molecule. A decrease in the number of sites results in a decrease in the number of computations leading to a decrease in the time required to model such systems. However, some of the detail is lost from the atomistic representation, but the tradeoff serves the scope of this project. The force field used was the MARTINI force field which combines four heavy atoms and their corresponding hydrogens into a single entity.

本任务的目的是研究在采用粗粒度分子动力学模拟时脂质自组装的行为。粗粒度模型通过将原子组合成粗粒度珠子来降低自由度的数量，从而减少了表示分子所需的交互位点数。位点的减少导致计算次数的降低，进而减少了模拟此类系统所需的时间。然而，从原子级别的表示中丢失了一些细节，但这种权衡符合本项目的范围。所使用的力场为 MARTINI 力场，该力场将四个重原子及其相应的氢原子合并成一个单一实体。