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Updated: Feb 25, 2026
14:55
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
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Xplor-NIH for molecular structure determination from NMR and other data sources
Charles D Schwieters1, Guillermo A Bermejo1, G Marius Clore2
1Imaging Sciences Laboratory, Center for Information Technology, National Institutes of Health, Bethesda, Maryland, 20892-5624.
Protein Science : a Publication of the Protein Society
|August 3, 2017
Summary
Xplor-NIH software aids biomolecular structure determination using nuclear magnetic resonance (NMR) data. This review covers energy terms, residual dipolar couplings, symmetry calculations, and ensemble representations for enhanced structural analysis.
Area of Science:
- Biomolecular structure determination
- Computational biophysics
- Structural biology
Background:
- Xplor-NIH is a widely used software package for determining the three-dimensional structures of biomolecules.
- It integrates data from various sources, primarily nuclear magnetic resonance (NMR) spectroscopy.
- Accurate structure determination relies on sophisticated computational methods and force fields.
Purpose of the Study:
- To review key data-associated energy terms within Xplor-NIH.
- To discuss recent advancements in Xplor-NIH's capabilities for structural calculations.
- To provide an overview of the software's features relevant to biomolecular structure determination.
Main Methods:
- Review of Xplor-NIH's energy terms and their application in structure calculations.
- Discussion of novel methods for incorporating residual dipolar coupling (RDC) data.
- Examination of new implementations for calculating symmetric homo-oligomers using strict symmetry.
- Analysis of ensemble-based structure representation for motional effects.
Main Results:
- Updated insights into essential Xplor-NIH energy terms for structure determination.
- Presentation of alternative approaches for utilizing residual dipolar coupling data.
- Details on enhanced symmetry calculations for homo-oligomeric structures.
- Explanation of ensemble methods to model molecular motion.
Conclusions:
- Xplor-NIH offers advanced features for accurate biomolecular structure determination.
- The reviewed updates enhance the software's utility for complex structural analyses.
- Xplor-NIH continues to evolve, providing powerful tools for researchers in structural biology.
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