Xplor‐NIH for molecular structure determination from NMR and other data sources

Xplor‐NIH is a popular software package for biomolecular structure determination from nuclear magnetic resonance (NMR) and other data sources. Here, some of Xplor‐NIH's most useful data‐associated energy terms are reviewed, including newer alternative options for using residual dipolar coupling...

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Bibliographic Details
Published in:Protein science 2018-01, Vol.27 (1), p.26-40
Main Authors: Schwieters, Charles D., Bermejo, Guillermo A., Clore, G. Marius
Format: Article
Language:English
Subjects:
computational toolbox
Coupling (molecular)
cryo‐electron microscopy
Data sources
Mathematical analysis
Molecular structure
NMR
NMR restraints
Nuclear magnetic resonance
Nuclear Magnetic Resonance, Biomolecular
nucleic acid
Oligomers
optimization
protein
Reviews
SAXS
Software
structure determination
Symmetry
Tools for Protein Science
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Summary:Xplor‐NIH is a popular software package for biomolecular structure determination from nuclear magnetic resonance (NMR) and other data sources. Here, some of Xplor‐NIH's most useful data‐associated energy terms are reviewed, including newer alternative options for using residual dipolar coupling data in structure calculations. Further, we discuss new developments in the implementation of strict symmetry for the calculation of symmetric homo‐oligomers, and in the representation of the system as an ensemble of structures to account for motional effects. Finally, the different available force fields are presented, among other Xplor‐NIH capabilities.
ISSN:0961-8368
1469-896X
DOI:10.1002/pro.3248