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文章对中药小分子动力学模拟扩散系数作了系统的研究。总结和归纳出普适的选择模拟时间的规律,并且解释了实际模拟时所出现的拖尾现象,为模拟中药小分子在生物体系中扩散打下了基础。
The article systematically studied the small molecular dynamics simulation diffusion coefficient of Chinese medicine. Summarize and generalize the law of choosing simulation time, and explain the trailing phenomenon that appears in the actual simulation, which lays the foundation for simulating the proliferation of small molecules in the biological system.