Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077 Gttingen, Germany.
Phys Chem Chem Phys. 2010 May 21;12(19):5041-52. doi: 10.1039/b918608e. Epub 2010 Mar 2.
In this Perspective, several developments in the field of quantum mechanics/molecular mechanics (QM/MM) approaches are reviewed. Emphasis is placed on the use of correlated wavefunction theory and new state of the art methods for the treatment of large quantum systems. Until recently, computational chemistry approaches to large/complex chemical problems have seldom been considered as tools for quantitative predictions. However, due to the tremendous development of computational resources and new quantum chemical methods, it is nowadays possible to describe the electronic structure of biomolecules at levels of theory which a decade ago were only possible for system sizes of up to 20 atoms. These advances are here outlined in the context of QM/MM. The article concludes with a short outlook on upcoming developments and possible bottlenecks for future applications.
在这篇观点文章中，回顾了量子力学/分子力学（QM/MM）方法领域的几项发展。重点介绍了相关波函数理论和处理大型量子系统的最新技术方法的应用。直到最近，计算化学方法在解决大型/复杂化学问题方面很少被视为定量预测的工具。然而，由于计算资源和新量子化学方法的巨大发展，如今可以在理论水平上描述生物分子的电子结构，而在十年前，这种方法只能用于最多 20 个原子的系统。这些进展在 QM/MM 的背景下进行了概述。文章最后简要展望了未来的发展方向和未来应用可能存在的瓶颈。
