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Abstract

Data mining techniques depend strongly on how the data are represented and how distance between samples is measured. High-dimensional data often contain a large number of irrelevant dimensions (features) for a given query. These features act as noise and obfuscate relevant information. Unsupervised approaches to mine such data require distance measures that can account for feature relevance. Molecular dynamics simulations produce high-dimensional data sets describing molecules observed in time. Here, we propose to globally or locally weight simulation features based on effective rates. This emphasizes, in a data-driven manner, slow degrees of freedom that often report on the metastable states sampled by the molecular system. We couple this idea to several unsupervised learning protocols. Our approach unmasks slow side chain dynamics within the native state of a miniprotein and reveals additional metastable conformations of a protein. The approach can be combined with most algorithms for clustering or dimensionality reduction.

Year of Publication
2015
Journal
Journal of Chemical Theory and Computation
Volume
11
Issue
11
Number of Pages
5481-5492
Date Published
2015 Nov 10
Type of Article
Research Article
ISSN Number
1549-9626
DOI
10.1021/acs.jctc.5b00618
Alternate Journal
J. Chem. Theory Comput.
PMID
26574336
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