Pub Date : 1996-12-01DOI: 10.1016/S0263-7855(97)00005-2
Hanqing Wu
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.
利用作者编写的通用EPR仿真程序，对自旋S = 32和S = 52系统进行了研究，得到了它们在高频段(35 GHz的q波段和95 GHz的w波段)的EPR仿真谱。本文采用EPR谱模拟方法，对从油酸假单胞菌(Pseudomonas oleovorans, S = 52, D = 1.76 cm−1,ED = 0.28)中分离的rubbredoxin中的单核Fe3+进行了q波段、w波段和Z波段的研究。对x波段g值分别为g = 4.32、3.65和2.01 (S = 32, D = 6.0 cm−1,ED = 0.055)的含钼铁蛋白(MoFe蛋白)进行了高频EPR谱模拟。
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Pub Date : 1996-12-01DOI: 10.1016/S0263-7855(97)89625-7
{"title":"Recent advances in molecular modelling of materials with applications to polymers, semiconductors, metal alloys and catalysts","authors":"","doi":"10.1016/S0263-7855(97)89625-7","DOIUrl":"https://doi.org/10.1016/S0263-7855(97)89625-7","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 6","pages":"Page 379"},"PeriodicalIF":0.0,"publicationDate":"1996-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(97)89625-7","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91634167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 1996-12-01DOI: 10.1016/S0263-7855(96)90050-8
{"title":"Hodgkins appointed associate director","authors":"","doi":"10.1016/S0263-7855(96)90050-8","DOIUrl":"https://doi.org/10.1016/S0263-7855(96)90050-8","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 6","pages":"Page 387"},"PeriodicalIF":0.0,"publicationDate":"1996-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)90050-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91634172","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 1996-12-01DOI: 10.1016/S0263-7855(97)89622-1
{"title":"Understanding metal-olefin chirality: A density functional approach","authors":"","doi":"10.1016/S0263-7855(97)89622-1","DOIUrl":"https://doi.org/10.1016/S0263-7855(97)89622-1","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 6","pages":"Pages 378-379"},"PeriodicalIF":0.0,"publicationDate":"1996-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(97)89622-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91685848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 1996-12-01DOI: 10.1016/S0263-7855(96)90046-6
{"title":"Major new development with ChemSymphony","authors":"","doi":"10.1016/S0263-7855(96)90046-6","DOIUrl":"https://doi.org/10.1016/S0263-7855(96)90046-6","url":null,"abstract":"","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 6","pages":"Page 386"},"PeriodicalIF":0.0,"publicationDate":"1996-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)90046-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89991187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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