Structural Characterization of (Bio)Polymers Combining Conformational Dynamics and Infrared Free Liquid MALDI (IR-FL-MALDI) Ion Mobility Spectrometry (IMS) of Ions in the Gas Phase
The characterization of different non-native structures of peptide ions in the gas phase, as well as various biologically relevant substance classes (pesticides, neuroleptics, amino acids…), is the other main experimental challenge. Cross-section and mobility values are determined through atmospheric as well as reduced pressure experiments.
These experiments are complemented by the computational work carried out at the Zuse Institute Berlin. Molecular dynamics (MD) calculations are carried out with the aim to determine the stable conformations of a given molecule along with their statistical weights using multiple overlapping basis functions. Different molecular conformations are determined and used for the calculation of collision cross sections. The comparison between MD calculations and experimental results enables molecular structure assignment and a better understanding of the folding and oligomerization pathways of molecules.
|José Villatoro, Martin Zülke, Daniel Riebe, Toralf Beitz, Marcus Weber, Jens Riedel, Hans-Gerd Löhmannsröben||IR-MALDI ion mobility spectrometry: physical source characterization and application as HPLC detector||International Journal for Ion Mobility Spectrometry, pp. 197-297, 2016||