A Global Minimization Toolkit for Batch-Fitting and χ² Cluster Analysis of CW-EPR Spectra.

ABSTRACT: Electron paramagnetic resonance spectroscopy (EPR) is a uniquely powerful technique for characterizing conformational dynamics at specific sites within a broad range of molecular species in water. Computational tools for fitting EPR spectra have enabled dynamics parameters to be determined quantitatively. These tools have dramatically broadened the capabilities of EPR dynamics analysis, however, their implementation can easily lead to overfitting or problems with self-consistency. As a result, dynamics parameters and associated properties become difficult to reliably determine, particularly in the slow-motion regime. Here, we present an EPR analysis strategy and the corresponding computational tool for batch-fitting EPR spectra and cluster analysis of the χ² landscape in Linux.

SUBMITTER: Lindemann WR 

PROVIDER: S-EPMC7732748 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature