{"title":"用连续溶剂化模型可以改进量子精化的结果吗?","authors":"J. Bergmann, E. Oksanen, U. Ryde","doi":"10.1107/S2052520621009574","DOIUrl":null,"url":null,"abstract":"Quantum refinement has been shown to be a powerful approach to interpret and improve macromolecular crystal structures. Previous studies have shown that the results of quantum refinement can be improved if the charge of the quantum mechanical (QM) system is reduced by adding neutralizing groups. Here it is shown that a similar improvement can be obtained if the original highly charged QM system is instead immersed in a continuum solvent in the QM calculations.","PeriodicalId":7080,"journal":{"name":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","volume":"34 1","pages":"906 - 918"},"PeriodicalIF":0.0000,"publicationDate":"2021-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Can the results of quantum refinement be improved with a continuum-solvation model?\",\"authors\":\"J. Bergmann, E. Oksanen, U. Ryde\",\"doi\":\"10.1107/S2052520621009574\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Quantum refinement has been shown to be a powerful approach to interpret and improve macromolecular crystal structures. Previous studies have shown that the results of quantum refinement can be improved if the charge of the quantum mechanical (QM) system is reduced by adding neutralizing groups. Here it is shown that a similar improvement can be obtained if the original highly charged QM system is instead immersed in a continuum solvent in the QM calculations.\",\"PeriodicalId\":7080,\"journal\":{\"name\":\"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials\",\"volume\":\"34 1\",\"pages\":\"906 - 918\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-11-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1107/S2052520621009574\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2052520621009574","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Can the results of quantum refinement be improved with a continuum-solvation model?
Quantum refinement has been shown to be a powerful approach to interpret and improve macromolecular crystal structures. Previous studies have shown that the results of quantum refinement can be improved if the charge of the quantum mechanical (QM) system is reduced by adding neutralizing groups. Here it is shown that a similar improvement can be obtained if the original highly charged QM system is instead immersed in a continuum solvent in the QM calculations.
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