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Updated: May 13, 2026
10:28
Measuring Interactions of Globular and Filamentous Proteins by Nuclear Magnetic Resonance Spectroscopy (NMR) and Microscale Thermophoresis (MST)
Published on: November 2, 2018
Peakr: simulating solid-state NMR spectra of proteins.
Robert Schneider1, Florian Odronitz, Björn Hammesfahr
1Department of NMR-based Structural Biology, Max-Planck-Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany. robert.schneider@ibs.fr
Bioinformatics (Oxford, England)
|March 16, 2013
Summary
Peakr software simulates solid-state nuclear magnetic resonance (NMR) spectra for proteins, aiding resonance assignment and structure determination. This tool offers a fast, versatile solution for analyzing complex NMR data.
Area of Science:
- Biophysics
- Structural Biology
- Computational Chemistry
Background:
- Solid-state NMR (nuclear magnetic resonance) spectroscopy is crucial for protein structure determination.
- Assigning resonances and deriving structural restraints from spectra are challenging and time-consuming.
- Existing simulation tools have limitations in experimental scope and adaptability.
Purpose of the Study:
- To develop a versatile and user-friendly software for simulating solid-state NMR spectra of proteins.
- To facilitate resonance assignment and structure elucidation by comparing simulated and experimental spectra.
- To provide tools for analyzing measured spectra through lists and visualizations.
Main Methods:
- Development of Peakr software for simulating protein solid-state NMR spectra.
- Implementation of numerous common internuclear correlation types for spectral simulation.
- Integration of features for comparing simulated and experimental spectra.
- Generation of lists and visualizations for spectral analysis.
Main Results:
- Peakr successfully simulates solid-state NMR spectra for proteins.
- The software supports a wide range of common internuclear correlations.
- Peakr enables direct comparison between simulated and experimental spectra.
- It provides useful outputs for analyzing experimental NMR data.
Conclusions:
- Peakr offers a fast, versatile, and user-friendly solution for simulating solid-state NMR spectra.
- The software aids in the challenging processes of resonance assignment and structure elucidation.
- Peakr enhances the analysis of protein solid-state NMR data.
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