分子模拟在纳米载药材料中的应用研究进展

Research Progress in the Application of Molecular Simulation in Nanoscale Drug Carriers

纳米载药系统因其可改善药代动力学特性、降低毒性、控制溶出,还具有靶向性,已成为近年来生物医学领域的研究热点。分子模拟是一种新颖的节省资源的预测方法,可用于模拟研究在不同条件下纳米粒子的形成、行为和结构变化的相关信息,其计算结果有助于预测实验所需材料。本综述介绍了不同尺度的模拟方法,包括全原子分子动力学(AAMD),蒙特卡洛(MC)、粗粒分子动力学(CGMD)和耗散粒子动力学(DPD)方法,并对其理论基础及最新模拟进展进行了阐述。

Nano drug-carrying system has become a research hotspot in the field of biomedicine in recent years because of its characteristics of improving pharmacokinetic properties,reducing toxicity,controlling dissolution,and targeting.Molecular simulation is a novel resource-saving prediction method that can be used to simulate the formation,behavior,and structure changes of nanoparticles under different conditions.The calculation results can help predict the materials required for experiments.This review introduces simulation methods at different scales,including all-atomic molecular dynamics(AAMD),Monte Carlo(MC),coarse-grained molecular dynamics(CGMD)and dissipative particle dynamics(DPD)methods,and the theoretical basis and the latest simulation progress are described.