{"title":"基于分子动力学的构象模拟方法用于分析离子迁移质谱中的到达时间分布（Adv.）","authors":"Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma","doi":"10.1002/adts.202470025","DOIUrl":null,"url":null,"abstract":"<p>Molecular dynamics-based conformational search method allows the simulation of collision cross section distribution for structural analysis of organic molecules using ion mobility-mass spectrometry. The cover picture illustrates the simulation and classification of polyketone sodium adduct conformers. For further information, see article number 2400691 by Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma, and co-workers.\n\n <figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure></p>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"7 11","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470025","citationCount":"0","resultStr":"{\"title\":\"Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)\",\"authors\":\"Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma\",\"doi\":\"10.1002/adts.202470025\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Molecular dynamics-based conformational search method allows the simulation of collision cross section distribution for structural analysis of organic molecules using ion mobility-mass spectrometry. The cover picture illustrates the simulation and classification of polyketone sodium adduct conformers. For further information, see article number 2400691 by Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma, and co-workers.\\n\\n <figure>\\n <div><picture>\\n <source></source></picture><p></p>\\n </div>\\n </figure></p>\",\"PeriodicalId\":7219,\"journal\":{\"name\":\"Advanced Theory and Simulations\",\"volume\":\"7 11\",\"pages\":\"\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-11-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202470025\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advanced Theory and Simulations\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/adts.202470025\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Theory and Simulations","FirstCategoryId":"5","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/adts.202470025","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)
Molecular dynamics-based conformational search method allows the simulation of collision cross section distribution for structural analysis of organic molecules using ion mobility-mass spectrometry. The cover picture illustrates the simulation and classification of polyketone sodium adduct conformers. For further information, see article number 2400691 by Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma, and co-workers.
期刊介绍：
Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including:
materials, chemistry, condensed matter physics
engineering, energy
life science, biology, medicine
atmospheric/environmental science, climate science
planetary science, astronomy, cosmology
method development, numerical methods, statistics
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