Measuring similarity between dynamic ensembles of biomolecules.
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.
Department of Chemistry, University of Michigan, Ann Arbor, Michigan, USA.
Shan
S
Yang
Biophysics, University of Michigan, Ann Arbor, Michigan, USA.
Loïc
L
Salmon
Department of Biochemistry and Chemistry, Duke University School of Medicine, Durham, North Carolina, USA.
Hashim M
HM
Al-Hashimi
D000465:Algorithms; D019295:Computational Biology; D016325:HIV Long Terminal Repeat / Q000235:genetics; D009682:Magnetic Resonance Spectroscopy; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D009690:Nucleic Acid Conformation; D011336:Probability; D011381:Programming Languages; D011487:Protein Conformation; D012367:RNA, Viral / Q000235:genetics; D012984:Software; D013696:Temperature
D012367:RNA, Viral