Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium.
Curr Opin Struct Biol. 2018 Apr;49:72-76. doi: 10.1016/j.sbi.2018.01.003. Epub 2018 Feb 4.
Hybrid computational methods describing a small region of a biomolecular system with quantum mechanics and the bulk with molecular mechanics, referred to as QM/MM methods, are now a central part of computational biochemistry. This review considers developments in the QM/MM approach that make it easier to calculate free energies using accurate QM-based potential energy expressions. We also describe techniques to treat electronic coupling between the core region and the MM environment. Polarizability of the protein matrix is important but so is electronic coupling. Applications of these new methods, especially to photochemistry, are discussed.
混合计算方法用量子力学描述生物分子系统的一小部分，用分子力学描述其余部分，称为QM/MM 方法，现在是计算生物化学的核心部分。这篇综述考虑了 QM/MM 方法的发展，这些发展使得使用准确的基于 QM 的势能表达式更容易计算自由能。我们还描述了处理核心区域与 MM 环境之间电子耦合的技术。蛋白质基质的极化率很重要，但电子耦合也是如此。讨论了这些新方法的应用，特别是在光化学方面的应用。
