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Updated: May 1, 2026

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
Published on: July 16, 2017
Measuring similarity between dynamic ensembles of biomolecules
Shan Yang1, Loïc Salmon2, Hashim M Al-Hashimi3
1Department of Chemistry, University of Michigan, Ann Arbor, Michigan, USA.
Abstract:
We present a simple and general approach termed REsemble for quantifying population overlap and structural similarity between ensembles. This approach captures improvements in the quality of ensembles determined using increasing input experimental data--improvements that go undetected when conventional methods for comparing ensembles are used--and reveals unexpected similarities between RNA ensembles determined using NMR and molecular dynamics simulations.
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