Multi-Gaussian Monte Carlo Analysis of PELDOR Data in the Frequency Domain

Abstract

Pulsed double electron–electron resonance technique (PELDOR or DEER) is often applied to study conformations and aggregation of spin-labelled macromolecules. Because of the ill-posed nature of the integral equation determining the distance distribution function, a regularization procedure is required to restrict the smoothness of the solution. In this work, we performed PELDOR measurements for new flexible nitroxide biradicals based on trolox, which is the synthetic analogue of

A Temperature‐Driven, Reversible, Helical‐Handedness Inversion in Peptaibol Analogues Tuned by the C‐Terminal Capping Moiety

“…A screw‐sense inversion should not change the peptide length significantly. The distance distribution functions, P ( r ), derived from the multi‐Gaussian Monte‐Carlo fitting of the PELDOR data gathered in 2,2,2‐trifluoroethanol (TFE) are plotted in Figure .…”

Alamethicin self-assembling in lipid membranes: concentration dependence from pulsed EPR of spin labels

“…by increasing the discretization length for the solution 32 or by approximating the solution by a sum of restricted number of Gaussians (multi-Gaussian fit). 33,34 Here, we use the multi-Gaussian fit employing a fully random Monte Carlo process in the frequency domain. 34 Note that in this approach the rate of convergence is rather high because of singularity in the core of the integral equation 3when it is transferred to the frequency domain.…”

“…39 Fourier transformation of the normalized V n (T) PELDOR time traces was performed with a Hemming apodization window of 0.8 µs. The multi-Gaussian Monte-Carlo simulation for the pair distance distribution function 34 was carried out using a home-made program written in the Pascal ABC software.…”

“…Simulation of the Pake pattern in the frequency domain was performed by a multi-Gaussian fully-random Monte Carlo algorithm. 34 Results are given in Fig. 7 we also provide comparison with the results of traditional Tikhonov regularization approach.…”

From Free Radicals and Spin-Chemistry Over Spin-Dynamics and Hyperpolarization to Biology and Materials Science

“…The paper by Matveeva et al [22] "Double Electron-Electron Resonance Study of Biradical Conformations with Monte Carlo Search for the Pair Distance Distribution" presents a new method for quantitative analysis of PELDOR data, aimed at extracting the distance distribution for a pair of EPR spin probes. The method makes use of approximation of the solution by a set of Gaussian functions; their parameters are determined by a Monte Carlo search.…”