有序纳米介孔材料的有序性、大的比表面积、孔道均匀等特性使其在药物装载、吸附、释放等方面得到广泛的应用。近年来研究者对介孔材料在药物控释方面的研究主要是通过材料制备、表征以及吸附药物后介孔材料的性能测试等几方面实现的。大多数报道都是采用实验的方法进行研究，关于模拟计算方面的研究很少，力场的选择更是模拟计算的一项挑战。依据介孔材料的独特结构构建了球壳状纳米介孔腔内药物分子释放模型，通过分子动力学的方法计算分析了药物分子的释放特性，重点考察了药物分子大小、溶液环境、介孔腔结构特征对其释放特性的影响。
Ordered nano-mesoporous materials are widely used for drug loading,adsorption and release due to their excellent advantages such as pore orderliness,high surface area and uniform pore diameter.A lot of researchers have studied the application of ordered nano-mesoporous materials to controlled drug delivery in recent years through material preparation,characterization and performance test after drug-loading,most of which are based on experi-ments due to the considerable difficulty in selection of force field.Based on the unique shape of mesoporous materials, this work established a drug delivery model for nano-mesoporous hollow spheres,performed numerical calculation via molecular dynamics method,and investigated the drug delivery characteristic by taking into account the size of drug molecule,the environment of solution and the structure property of mesopores.
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