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Mass spectrometric diffusion parameters and 3D structural analysis of oligomeric associates of glycylhomopeptides and their complexes of silver(I) ion – a stochastic dynamics approach
Bojidarka Ivanova * , Michael Spiteller
1  Dortmund University of Technology

Published: 30 October 2019 by MDPI AG in 5th International Electronic Conference on Medicinal Chemistry session ECMC-5
10.3390/ECMC2019-06288
Abstract:

The topic to this study is determination of mass spectrometric diffusion parameters “DSD” of oligomeric associates of glycylhomopeptides and their AgI–complexes according to our “stochastic dynamic” approach and model equations under electrospray ionization condition. The problematic has recently gained attenion thanks to the latter formulas connecting among “DSD” data; the measurable outcome “intensity” of analyte ions; and the experimental parameter “temperature,” respectively. The equations are empirically testable and verifiable. In advancing this innovative view upon which models we will carry out analysis of ions of oligomeric associates of peptides, we should point out that it is crucial to further test our formulas on a larger set of chemical classes and experimental conditions in order to verify their universal applicability to different mass spectrometric ionization methods. Because of, on the concept sketched above the DSD parameters correlate excellent linearly with kinetic parameters of fragment reactions and quantum chemical diffusions according to the Arrhenius’s approximation which reflects the 3D molecular structures of analytes. The most important point regarding our concept is that it extends crucially the capability of the mass spectrometry of multidimentional structural analysis when is applied to high accuracy quantum chemical static and molecular dynamic approaches.

Keywords: mass spectrometry, diffusion, quantum chemistry, oligomeric associates, peptides
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