{"title":"Prediction of high-frequency electron paramagnetic resonance spectra of spin S = 32, 52 systems","authors":"Hanqing Wu","doi":"10.1016/S0263-7855(97)00005-2","DOIUrl":null,"url":null,"abstract":"<div><p>By the use of the universal EPR simulation program created by the author, spin <span><math><mtext>S = </mtext><mtext>3</mtext><mtext>2</mtext></math></span> and <span><math><mtext>S = </mtext><mtext>5</mtext><mtext>2</mtext></math></span> systems are studied and their simulated EPR spectra at high frequencies (Q-band for 35 GHz and W-band for 95 GHz) are presented here. The mononuclear Fe<sup>3+</sup> in rubredoxin, isolated from <em>Pseudomonas oleovorans</em> (which is an <span><math><mtext>S = </mtext><mtext>5</mtext><mtext>2</mtext></math></span> system with <em>D</em> = 1.76 cm<sup>−1</sup> and <span><math><mtext>E</mtext><mtext>D</mtext><mtext> = 0.28</mtext></math></span>), is extensively studied by EPR spectrum simulation at the Q-band, W-band, and “Z”-band. The molybdenum- and iron-containing protein (MoFe protein), which has g values at <em>g</em> = 4.32, 3.65, and 2.01 (<span><math><mtext>S = </mtext><mtext>3</mtext><mtext>2</mtext></math></span>, <em>D</em> = 6.0 cm<sup>−1</sup>, and <span><math><mtext>E</mtext><mtext>D</mtext><mtext> = 0.055</mtext></math></span>) at the X-band, is also studied by EPR spectrum simulation at high frequencies.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 6","pages":"Pages 338-340"},"PeriodicalIF":0.0000,"publicationDate":"1996-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(97)00005-2","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263785597000052","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 3
Abstract
By the use of the universal EPR simulation program created by the author, spin and systems are studied and their simulated EPR spectra at high frequencies (Q-band for 35 GHz and W-band for 95 GHz) are presented here. The mononuclear Fe3+ in rubredoxin, isolated from Pseudomonas oleovorans (which is an system with D = 1.76 cm−1 and ), is extensively studied by EPR spectrum simulation at the Q-band, W-band, and “Z”-band. The molybdenum- and iron-containing protein (MoFe protein), which has g values at g = 4.32, 3.65, and 2.01 (, D = 6.0 cm−1, and ) at the X-band, is also studied by EPR spectrum simulation at high frequencies.