Multiscale Persistent Functions for Biomolecular Structure Characterization

Bulletin of Mathematical Biology
Kelin XiaLin Mu

Abstract

In this paper, we introduce multiscale persistent functions for biomolecular structure characterization. The essential idea is to combine our multiscale rigidity functions (MRFs) with persistent homology analysis, so as to construct a series of multiscale persistent functions, particularly multiscale persistent entropies, for structure characterization. To clarify the fundamental idea of our method, the multiscale persistent entropy (MPE) model is discussed in great detail. Mathematically, unlike the previous persistent entropy (Chintakunta et al. in Pattern Recognit 48(2):391-401, 2015; Merelli et al. in Entropy 17(10):6872-6892, 2015; Rucco et al. in: Proceedings of ECCS 2014, Springer, pp 117-128, 2016), a special resolution parameter is incorporated into our model. Various scales can be achieved by tuning its value. Physically, our MPE can be used in conformational entropy evaluation. More specifically, it is found that our method incorporates in it a natural classification scheme. This is achieved through a density filtration of an MRF built from angular distributions. To further validate our model, a systematical comparison with the traditional entropy evaluation model is done. It is found that our model is able to preser...Continue Reading

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Citations

May 4, 2018·Physical Chemistry Chemical Physics : PCCP·Kelin Xia
Jul 12, 2019·Journal of Cheminformatics·Lee SteinbergJeremy Frey
Sep 19, 2019·Physical Chemistry Chemical Physics : PCCP·Kelin XiaYuguang Mu
Sep 6, 2019·Scientific Reports·Shay Ben-ElazarZohar Yakhini

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