论文标题

sublevelset持久同源性的能量景观的表示:N-alkanes的一个例子

Representations of Energy Landscapes by Sublevelset Persistent Homology: An Example With n-Alkanes

论文作者

Mirth, Joshua, Zhai, Yanqin, Bush, Johnathan, Alvarado, Enrique G, Jordan, Howie, Heim, Mark, Krishnamoorthy, Bala, Pflaum, Markus, Clark, Aurora, Zhang, Yang, Adams, Henry

论文摘要

编码能源景观的复杂特征是一项艰巨的任务,并且通常化学家沿着高度降低的空间(即2-维度或3级)追求最突出的特征(最小值和屏障)。即使断开的图形或合并树木通过最低的级式途径总结了能量景观的局部最小值的连通性,但还可以考虑在不同的能量阈值(或Sublevelsets)下每个连接的组件的拓扑来获得更多信息。我们将持续的同源性作为为此目的的适当工具提出。我们对从丁烷到辛烷的N-Alkanes的配置相空间进行计算,使我们能够猜想,然后证明,对于所有$ M $,以及所有同源性尺寸,对Alkane $ C_M H_ {2M+2} $势能景观的全面表征。我们使用分子内相互作用的联合和全原子描述进一步比较了分子动力学模拟的分析构构势能景观和从分子动力学模拟进行采样的数据。反过来,这支持距离指标的应用来量化采样保真度,并为未来的工作奠定了基础,这些工作量化了量化高维能量景观拓扑特征之间差异的新指标。

Encoding the complex features of an energy landscape is a challenging task, and often chemists pursue the most salient features (minima and barriers) along a highly reduced space, i.e. 2- or 3-dimensions. Even though disconnectivity graphs or merge trees summarize the connectivity of the local minima of an energy landscape via the lowest-barrier pathways, there is more information to be gained by also considering the topology of each connected component at different energy thresholds (or sublevelsets). We propose sublevelset persistent homology as an appropriate tool for this purpose. Our computations on the configuration phase space of n-alkanes from butane to octane allow us to conjecture, and then prove, a complete characterization of the sublevelset persistent homology of the alkane $C_m H_{2m+2}$ potential energy landscapes, for all $m$, and in all homological dimensions. We further compare both the analytical configurational potential energy landscapes and sampled data from molecular dynamics simulation, using the united and all-atom descriptions of the intramolecular interactions. In turn, this supports the application of distance metrics to quantify sampling fidelity and lays the foundation for future work regarding new metrics that quantify differences between the topological features of high-dimensional energy landscapes.

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