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Literature DB >> 16188474

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR.

Abstract

EasySpin, a computational package for spectral simulation and analysis in EPR, is described. It is based on Matlab, a commercial technical computation software. EasySpin provides extensive EPR-related functionality, ranging from elementary spin physics to data analysis. In addition, it provides routines for the simulation of liquid- and solid-state EPR and ENDOR spectra. These simulation functions are built on a series of novel algorithms that enhance scope, speed and accuracy of spectral simulations. Spin systems with an arbitrary number of electron and nuclear spins are supported. The structure of the toolbox as well as the theoretical background underlying its simulation functionality are presented, and some illustrative examples are given.

Year: 2005 PMID： 16188474 DOI： 10.1016/j.jmr.2005.08.013

Source DB: PubMed Journal: J Magn Reson ISSN： 1090-7807 Impact factor: 2.229

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Cited

686 in total

1. High-Spin Iron Imido Complexes Competent for C-H Bond Amination.

Authors: Matthew J T Wilding; Diana A Iovan; Theodore A Betley
Journal: J Am Chem Soc Date: 2017-08-18 Impact factor: 15.419

2. A hot oxidant, 3-NO2Y122 radical, unmasks conformational gating in ribonucleotide reductase.

Authors: Kenichi Yokoyama; Ulla Uhlin; JoAnne Stubbe
Journal: J Am Chem Soc Date: 2010-11-03 Impact factor: 15.419

3. EPR and Quantum Chemical Studies of the pH-sensitive Imidazoline and Imidazolidine Nitroxides with Bulky Substituents.

Authors: A A Bobko; I A Kirilyuk; N P Gritsan; D N Polovyanenko; I A Grigor'ev; V V Khramtsov; E G Bagryanskaya
Journal: Appl Magn Reson Date: 2010-12-01 Impact factor: 0.831

4. EPR-ENDOR characterization of (17O, 1H, 2H) water in manganese catalase and its relevance to the oxygen-evolving complex of photosystem II.

Authors: Iain L McConnell; Vladimir M Grigoryants; Charles P Scholes; William K Myers; Ping-Yu Chen; James W Whittaker; Gary W Brudvig
Journal: J Am Chem Soc Date: 2012-01-09 Impact factor: 15.419

EasySpin, a comprehensive software package for spectral simulation and analysis in EPR.

1. High-Spin Iron Imido Complexes Competent for C-H Bond Amination.

2. A hot oxidant, 3-NO2Y122 radical, unmasks conformational gating in ribonucleotide reductase.

3. EPR and Quantum Chemical Studies of the pH-sensitive Imidazoline and Imidazolidine Nitroxides with Bulky Substituents.

4. EPR-ENDOR characterization of (17O, 1H, 2H) water in manganese catalase and its relevance to the oxygen-evolving complex of photosystem II.

5. Organometallic mechanism of action and inhibition of the 4Fe-4S isoprenoid biosynthesis protein GcpE (IspG).

6. Comparison of two yeast MnSODs: mitochondrial Saccharomyces cerevisiae versus cytosolic Candida albicans.

7. Nitrogen reduction and functionalization by a multimetallic uranium nitride complex.

8. Substrate recognition induces sequential electron transfer across subunits in the nitrogenase-like DPOR complex.

9. The class Ib ribonucleotide reductase from Mycobacterium tuberculosis has two active R2F subunits.

10. De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization.