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该文运用分子动力学方法对中药石决明的有效成分碳酸钙(CaCO3)在细胞膜POPC中的扩散进行了系统的模拟研究,发现扩散系数在达到一定的模拟时间后,趋于一个区间较小的范围震荡;并且模拟曲线的不规则始终存在;同时给出一个合理的并行模拟策略。本研究为模拟中药小分子在生物体系中扩散打下了基础。
In this paper, the molecular dynamics method was used to simulate the diffusion of calcium carbonate (CaCO3) in the cell membrane POPC. It was found that when the diffusion coefficient reaches a certain simulation time, it tends to a small interval The range of the oscillation; and the simulation curve of the irregular existence; at the same time give a reasonable parallel simulation strategy. This study laid the foundation for simulating the proliferation of small molecules in biological systems.