Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, Hannover, Germany.
J Chem Phys. 2021 Oct 28;155(16):164105. doi: 10.1063/5.0059598.
We present a flexible formulation for energy-based molecular fragmentation schemes. This framework does not only incorporate the majority of existing fragmentation expansions but also allows for flexible formulation of novel schemes. We further illustrate its application in multi-level approaches and for electronic interaction energies. For the examples of small water clusters, a small protein, and protein-protein interaction energies, we show how this flexible setup can be exploited to generate a well-suited multi-level fragmentation expansion for the given case. With such a setup, we reproduce the electronic protein-protein interaction energy of ten different structures of a neurotensin and an extracellular loop of its receptor with a mean absolute deviation to the respective super-system calculations below 1 kJ/mol.
我们提出了一种基于能量的分子碎片化方案的灵活公式化方法。这个框架不仅包含了大多数现有的碎片化扩展，还允许灵活地制定新的方案。我们进一步说明了它在多层次方法和电子相互作用能中的应用。对于小分子水团簇、小蛋白质和蛋白质-蛋白质相互作用能的例子，我们展示了如何利用这种灵活的设置，为给定的情况生成一个合适的多层次碎片化扩展。有了这样的设置，我们用十个不同结构的神经降压素和其受体的细胞外环的电子蛋白-蛋白相互作用能的平均绝对偏差来复制各自的超级体系计算，低于 1 kJ/mol。
