Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling

Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling

Ubiquitin chains are flexible multidomain proteins that have important biological functions in cellular signalling. Computational studies with all-atom molecular dynamics simulations of the conformational spaces of polyubiquitins can be challenging due to the system size and a multitude of long-live...

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Bibliographic Details
Main Authors: Simon Hunkler, Teresa Buhl, Oleksandra Kukharenko, Christine Peter
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-01-01
Series:Frontiers in Chemistry
Subjects:
molecular dynamics simulations
dimensionality reduction
back-mapping
coarse graining
clustering
ubiquitin
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2022.1087963/full

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