Information bottleneck in peptide conformation determination by x-ray absorption spectroscopy

Information bottleneck in peptide conformation determination by x-ray absorption spectroscopy

We apply a recently developed technique utilizing machine learning for statistical analysis of computational nitrogen K-edge spectra of aqueous triglycine. This method, the emulator-based component analysis, identifies spectrally relevant structural degrees of freedom from a data set filtering irrel...

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Bibliographic Details
Main Authors: Eemeli A Eronen, Anton Vladyka, Florent Gerbon, Christoph J Sahle, Johannes Niskanen
Format: Article
Language:English
Published: IOP Publishing 2024-01-01
Series:Journal of Physics Communications
Subjects:
x-ray spectroscopy
machine learning
statistical analysis
secondary structure
peptide
molecular dynamics
Online Access:https://doi.org/10.1088/2399-6528/ad1f73

Internet

https://doi.org/10.1088/2399-6528/ad1f73

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