Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules

In organic mass spectrometry, fragment ions provide important information on the analyte as a central part of its structure elucidation. With increasing molecular size and possible protonation sites, the potential energy surface (PES) of the analyte can become very complex, which results in a large...

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Detalles Bibliográficos
Autores principales: Schnegotzki, Romina, Koopman, Jeroen, Grimme, Stefan, Süssmuth, Roderich D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9325386/
https://www.ncbi.nlm.nih.gov/pubmed/35235707
http://dx.doi.org/10.1002/chem.202200318

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9325386/
https://www.ncbi.nlm.nih.gov/pubmed/35235707
http://dx.doi.org/10.1002/chem.202200318

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