Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

Luming Meng, Fu Kit Sheong, Xiangze Zeng, Lizhe Zhu, Xuhui Huang

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Constructing Markov state models from large-scale molecular dynamics simulation trajectories is a promising approach to dissect the kinetic mechanisms of complex chemical and biological processes. Combined with transition path theory, Markov state models can be applied to identify all pathways connecting any conformational states of interest. However, the identified pathways can be too complex to comprehend, especially for multi-body processes where numerous parallel pathways with comparable flux probability often coexist. Here, we have developed a path lumping method to group these parallel pathways into metastable path channels for analysis. We define the similarity between two pathways as the intercrossing flux between them and then apply the spectral clustering algorithm to lump these pathways into groups. We demonstrate the power of our method by applying it to two systems: a 2D-potential consisting of four metastable energy channels and the hydrophobic collapse process of two hydrophobic molecules. In both cases, our algorithm successfully reveals the metastable path channels. We expect this path lumping algorithm to be a promising tool for revealing unprecedented insights into the kinetic mechanisms of complex multi-body processes.
Original languageEnglish (US)
Pages (from-to)044112
JournalJOURNAL OF CHEMICAL PHYSICS
Volume147
Issue number4
DOIs
StatePublished - Jul 31 2017
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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