RING NMR dynamics: software for analysis of multiple NMR relaxation experiments
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ARTICLE
RING NMR dynamics: software for analysis of multiple NMR relaxation experiments Martha A. Beckwith1 · Teddy Erazo‑Colon1 · Bruce A. Johnson1 Received: 26 June 2020 / Accepted: 23 September 2020 © The Author(s) 2020
Abstract Molecular motions are fundamental to the existence of life, and NMR spectroscopy remains one of the most useful and powerful methods to measure their rates and molecular characteristics. Multiple experimental methods are available for measuring the NMR relaxation properties and these can require different methods for extracting model parameters. We present here a new software application, RING NMR Dynamics, that is designed to support analysis of multiple relaxation types. The initial release of RING NMR Dynamics supports the analysis of exponential decay experiments such as T 1 and T 2, as well as CEST and R2 and R1ρ relaxation dispersion. The software runs on multiple operating systems in both a command line mode and a user-friendly GUI that allows visualizing and simulating relaxation data. Interaction with another program, NMRFx Analyst, allows drilling down from the derived relaxation parameters to the raw spectral data. Keywords NMR relaxation · Software · Macromolecular dynamics
Introduction Molecular motions are fundamental to the existence of life, and NMR spectroscopy remains one of the most useful and powerful methods to measure their rates and molecular characteristics (Palmer 2009; Kleckner and Foster 2011). Two features of NMR are responsible for this value. First, the NMR properties of individual atoms, rather than aggregate properties of an entire molecule, can be measured. These atoms can be of multiple types including commonly used, and structurally important, atoms like carbon, nitrogen, and hydrogen, or atoms used as probes such as deuterium or fluorine. Second, the measurements can be done over a vast range of time scales, from nanoseconds to seconds. These two important attributes mean that NMR can probe dynamics with atomic spatial resolution and with a temporal resolution matched to the biological process in question. This ability to examine different atomic types and different timescales has led to the development of a wide range of NMR experiments, each optimized for a different dynamics * Bruce A. Johnson [email protected] 1
Structural Biology Initiative, CUNY Advanced Science Research Center, 85 St. Nicholas Terrace, New York, NY 10031, USA
phenomenon and different time scale (Sekhar and Kay 2019; Stetz et al. 2019; Marušič et al. 2019). An individual NMR property, such as the T2 relaxation rate constant, has contributions from multiple time scales, and different NMR pulse-sequences have been developed that are appropriate for these different time ranges (Kleckner and Foster 2011). Even within a single NMR property and time range, multiple types of experiments can be performed (cf. R2 and R1ρ relaxation dispersion etc. for chemical exchange measurements in the microsecond range). Each different experiment type may require a different meth
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