Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules
Author:
Affiliation:
1. Institut für Chemie Technische Universität Berlin Straße des 17. Juni 124 10623 Berlin Germany
2. Mulliken Center for Theoretical Chemistry Institute for Physical and Theoretical Chemistry University of Bonn Beringstr. 4 53115 Bonn Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
Wiley
Subject
General Chemistry,Catalysis,Organic Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.202200318
Reference58 articles.
1. Evaluation of the comparability of spectra generated using a tuning point protocol on twelve electrospray ionisation tandem-in-space mass spectrometers
2. A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation
3. A method for monitoring and controlling reproducibility of intensity data in complex electrospray mass spectra: A thermometer ion-based strategy
4. Mass Spectrometry
5. Computational mass spectrometry for small molecules
Cited by 5 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Synthesis, experimental and molecular dynamics simulation of the ESI-CID spectrum of the nerve agent Novichok analog O-2-methoxyethyl N- [bis(dimethylamino)methylidene]-P-methylphosphonamidate;International Journal of Mass Spectrometry;2023-08
2. Simple In Vitro 18O Labeling for Improved Mass Spectrometry-Based Drug Metabolites Identification: Deep Drug Metabolism Study;International Journal of Molecular Sciences;2023-02-26
3. Dynamic Interactions Between Brilliant Green and MscL Investigated by Solid‐State NMR Spectroscopy and Molecular Dynamics Simulations;Chemistry – A European Journal;2022-11-21
4. Calculation of Mass Spectra with the QCxMS Method for Negatively and Multiply Charged Molecules;Journal of the American Society for Mass Spectrometry;2022-11-07
5. Towards determining molecular structure with ESI-MS backed by computational methods: structures of subnanoclusters of Pd and Cu chlorides, ion dynamics in vacuum, and challenges to the methodology;Inorganic Chemistry Frontiers;2022
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3