Abstract：
This chapter aims to present some basic multiscale approaches available for enzyme simulations, and to point out practical details and pitfalls that are not often discussed in the literature, but can greatly influence the outcome of any in silico enzyme study. We cover principle methodological steps of multiscale studies of general enzyme reactions. This includes choice of starting structures, boundary conditions, potential energy surfaces, reaction coordinates, simulation methods, as well as the choice of method for the treatment of nuclear quantum effects. Together, these and additional steps are crucial for the success of enzyme-modeling projects and should be considered prior to embarking on multiscale modeling.
摘要：
本章旨在介绍一些可用于酶模拟的基本多尺度方法，并指出文献中不经常讨论的实际细节和陷阱，但可以极大地影响任何计算机酶研究的结果。我们涵盖了一般酶反应的多尺度研究的原理方法学步骤。这包括起始结构的选择，边界条件,势能表面，反应坐标,模拟方法，以及核量子效应处理方法的选择。一起,这些步骤和其他步骤对于酶建模项目的成功至关重要，在开始多尺度建模之前应予以考虑。
