{"title":"STATIS方法:从溶液中分子动力学模拟中表征柔性分子的构象状态","authors":"R. Coquet, L. Troxler, G. Wipff","doi":"10.1016/S0263-7855(96)00064-1","DOIUrl":null,"url":null,"abstract":"<div><p>STATIS, a data analysis method used when data can be expressed as matrices, seems particularly well suited to characterize the internal molecular motions and conformational states extracted from MD trajectories. We first outline this method and the “adapted STATIS” method. Applications are presented for 18-crown-6 (simulated for 2 nsec in acetonitrile solution) and for the (L30)<sub>2</sub>Cu<sup>+</sup> catenate (stimulated for 150 psec in chloroform). STATIS should be valuable for the classification of molecular conformations and simplified visualization of MD trajectories.</p></div>","PeriodicalId":73837,"journal":{"name":"Journal of molecular graphics","volume":"14 4","pages":"Pages 206-212"},"PeriodicalIF":0.0000,"publicationDate":"1996-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00064-1","citationCount":"13","resultStr":"{\"title\":\"The STATIS method: Characterization of conformational states of flexible molecules from molecular dynamics simulations in solution\",\"authors\":\"R. Coquet, L. Troxler, G. Wipff\",\"doi\":\"10.1016/S0263-7855(96)00064-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>STATIS, a data analysis method used when data can be expressed as matrices, seems particularly well suited to characterize the internal molecular motions and conformational states extracted from MD trajectories. We first outline this method and the “adapted STATIS” method. Applications are presented for 18-crown-6 (simulated for 2 nsec in acetonitrile solution) and for the (L30)<sub>2</sub>Cu<sup>+</sup> catenate (stimulated for 150 psec in chloroform). STATIS should be valuable for the classification of molecular conformations and simplified visualization of MD trajectories.</p></div>\",\"PeriodicalId\":73837,\"journal\":{\"name\":\"Journal of molecular graphics\",\"volume\":\"14 4\",\"pages\":\"Pages 206-212\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1996-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0263-7855(96)00064-1\",\"citationCount\":\"13\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of molecular graphics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0263785596000641\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263785596000641","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The STATIS method: Characterization of conformational states of flexible molecules from molecular dynamics simulations in solution
STATIS, a data analysis method used when data can be expressed as matrices, seems particularly well suited to characterize the internal molecular motions and conformational states extracted from MD trajectories. We first outline this method and the “adapted STATIS” method. Applications are presented for 18-crown-6 (simulated for 2 nsec in acetonitrile solution) and for the (L30)2Cu+ catenate (stimulated for 150 psec in chloroform). STATIS should be valuable for the classification of molecular conformations and simplified visualization of MD trajectories.
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