Department of Organic Chemistry, Stockholm University, S-10691, Stockholm, Sweden.
Phys Chem Chem Phys. 2011 Jun 14;13(22):10401-11. doi: 10.1039/c0cp02823a. Epub 2011 Apr 27.
Recent years have witnessed a tremendous explosion in computational power, which in turn has resulted in great progress in the complexity of the biological and chemical problems that can be addressed by means of all-atom simulations. Despite this, however, our computational time is not infinite, and in fact many of the key problems of the field were resolved long before the existence of the current levels of computational power. This review will start by presenting a brief historical overview of the use of multiscale simulations in biology, and then present some key developments in the field, highlighting several cases where the use of a physically sound simplification is clearly superior to a brute-force approach. Finally, some potential future directions will be discussed.
近年来，计算能力有了巨大的飞跃，这反过来又使得通过全原子模拟解决生物和化学问题的复杂性取得了重大进展。然而，尽管如此，我们的计算时间并不是无限的，实际上，该领域的许多关键问题早在当前计算能力出现之前就已经得到了解决。这篇综述将首先简要介绍多尺度模拟在生物学中的应用历史，然后介绍该领域的一些关键进展，重点介绍几个物理合理的简化方法明显优于暴力破解方法的案例。最后，讨论了一些潜在的未来方向。
