分子模拟在分子识别中的应用

摘要

With the development of computer chemistry and quantum chemistry theory, molecular simulation has been widely used in the field of chemistry, materials and biomedicine.Methods of molecular simulation, molecular docking and molecular dynamics methods, were reviewed.The application of molecular dynamics method in molecular recognition was emphasized.Molecular docking is one of the most important techniques in molecular structure design, which can predict the structure and function of biomolecule complexes.Molecular dynamics simulations allow us to understand and predict macroscopic nature of matter at atomic scale.And it can accurately predict physical properties of real systems.%随着计算机化学及量子化学理论的发展,其在化学、材料及生物医药等领域得到了广泛的应用.综述了分子模拟的方法:分子对接和分子动力学方法.着重介绍了分子动力学方法及其在分子识别领域的应用.分子对接方法是分子结构设计中的重要技术之一,可以预测生物分子复合物的结构和功能.分子动力学模拟可以使我们从原子尺度理解并预测物质的宏观性质,从而精确预测真实系统的物理性质.