Journal
BIOINFORMATICS
Volume 34, Issue 9, Pages 1586-1588Publisher
OXFORD UNIV PRESS
DOI: 10.1093/bioinformatics/btx785
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Funding
- United States National Institutes of Health [P41GM103399]
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [P41GM103399] Funding Source: NIH RePORTER
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A Summary: Nuclear magnetic resonance (NMR) spectroscopy, along with X-ray crystallography and cryoelectron microscopy, is one of the three major tools that enable the determination of atomic-level structural models of biological macromolecules. Of these, NMR has the unique ability to follow important processes in solution, including conformational changes, internal dynamics and protein-ligand interactions. As a means for facilitating the handling and analysis of spectra involved in these types of NMR studies, we have developed PINE-SPARKY.2, a software package that integrates and automates discrete tasks that previously required interaction with separate software packages. The graphical user interface of PINE-SPARKY.2 simplifies chemical shift assignment and verification, automated detection of secondary structural elements, predictions of flexibility and hydrophobic cores, and calculation of three-dimensional structural models.
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