蛋白质分子与固体表面相互作用的分子模拟

Investigation on interaction of protein molecules and solid surface by molecular simulation

蛋白质分子和固体表面的相互作用在与生物有关的材料以及工程领域有着重要的影响.两者相互作用的复杂性使得单纯依靠实验无法得到完整的信息.利用分子模拟,从分子尺度上对蛋白质和固体表面的相互作用进行研究,有助于更清楚地了解决定蛋白质在固体表面行为的原因.本文综述了蛋白质与固体表面相互作用的分子模拟研究,主要介绍有关蛋白质模型的选择、表面对蛋白质吸附能力的机理以及蛋白质在吸附表面的取向和构型变化的研究现状和成果.

The interaction of protein molecules and solid surface plays an important role in biotechnology and related fields. The complexity of this system makes it impossible to obtain all useful information from experiments up to now. The principle of the interaction can be investigated on the molecular scale with the help of molecular simulation. This paper presents a brief review on the computer simulation investigation of the interaction between the solid surface and protein molecules, including the models of the proteins, the principle of the interaction between solid surface and protein molecules and the orientation and conformation of the adsorbed protein molecules on the surface. A briefly discussion of the applications of molecular simulation in this field is also presented.