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  Peakr: Simulating solid-state NMR spectra of proteins.

Schneider, R., Odronitz, F., Hammesfahr, B., Hellkamp, M., & Kollmar, M. (2013). Peakr: Simulating solid-state NMR spectra of proteins. Bioinformatics, 29(9), 1134-1140. doi:10.1093/bioinformatics/btt125.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000E-FBE9-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0028-3607-F
Genre: Journal Article

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 Creators:
Schneider, R.1, Author              
Odronitz, F.2, Author              
Hammesfahr, B.2, Author              
Hellkamp, M.2, Author              
Kollmar, M.2, Author              
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              
2Research Group of Systems Biology of Motor Proteins, MPI for biophysical chemistry, Max Planck Society, ou_578570              

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 Abstract: Motivation: When analyzing solid-state nuclear magnetic resonance (NMR) spectra of proteins, assignment of resonances to nuclei and derivation of restraints for 3D structure calculations are challenging and time-consuming processes. Simulated spectra that have been calculated based on, for example, chemical shift predictions and structural models can be of considerable help. Existing solutions are typically limited in the type of experiment they can consider and difficult to adapt to different settings. Results: Here, we present Peakr, a software to simulate solid-state NMR spectra of proteins. It can generate simulated spectra based on numerous common types of internuclear correlations relevant for assignment and structure elucidation, can compare simulated and experimental spectra and produces lists and visualizations useful for analyzing measured spectra. Compared with other solutions, it is fast, versatile and user friendly. Availability and implementation: Peakr is maintained under the GPL license and can be accessed at http://www.peakr.org. The source code can be obtained on request from the authors.

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Language(s): eng - English
 Dates: 2013-03-142013-05-01
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1093/bioinformatics/btt125
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Title: Bioinformatics
Source Genre: Journal
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Pages: - Volume / Issue: 29 (9) Sequence Number: - Start / End Page: 1134 - 1140 Identifier: -