环糊精包合技术和缓控释技术是发展较快的释药技术，分子模拟技术在这两种释药技术中的应用也越来越多。简述环糊精包合技术和缓控释释药技术的优点、影响因素和释药原理，介绍几种重要的分子模拟技术在环糊精包合技术和缓控释释药技术中的应用，并给出了分子模拟技术在具体应用中的力场及模拟的条件，分析分子模拟技术的在环糊精包合技术和缓控释技术中应用的优点和难点，展望分子模拟在其应用中的前景，指出分子模拟技术有望成为研究释药技术的一种常规项的工具。

In recently year, technology of cyclodextrin inclusion and controlled release drug delivery systems have been developed at top speed, especially, the research of drug delivery technology by using molecular dynamics simulation as well as has grown rapidly. This review describes the advantages and influencing factors about the technology of cyclodextrin inclusion and controlled release drug delivery, introduces the methods of the molecular dynamics simulation and system of field force applied in those researches, evaluates of the status of their application. Based on those, author points out the outlook in the future study.

国家重点基础研究发展计划项目（2010CB735602）；国家重大新药创制专项（2011ZX09401-009，2010ZX09401-307-1-1）