Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry (Adv. Theory Simul. 11/2024)

IF 2.9 4区工程技术 Q1 MULTIDISCIPLINARY SCIENCES

Advanced Theory and Simulations Pub Date : 2024-11-11 DOI:10.1002/adts.202470025

Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, Yasuhide Inokuma

引用次数: 0

Abstract

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.

Abstract Image

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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.）

基于分子动力学的构象搜索方法可以模拟碰撞截面分布，从而利用离子迁移质谱对有机分子进行结构分析。封面图片说明了多酮钠加合物构象的模拟和分类。更多信息，请参阅 Kentaro Yamaguchi、Masato Kobayashi、Yasuhide Inokuma 及合作者撰写的文章，文章编号为 2400691。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Advanced Theory and Simulations Multidisciplinary-Multidisciplinary

CiteScore

5.50

自引率

3.00%

发文量

221

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