The prediction of the fragmentation routes of peptides and lipids using the Quantum Chemical Mass Spectrometry for Materials Science (QCMS2) method.

This project concerns the prediction of the fragmentation pathways and mass spectra of a selected number of peptides and lipids with a self developed, ab initio method called Quantum Chemical Mass Spectrometry for Materials Science (QCMS2). This method is based on quantum chemical calculations (DFT level) of bond orders and energies of fragments.

Keywords:THEORETICAL STUDY

Disciplines:Inorganic chemistry, Organic chemistry, Theoretical and computational chemistry, Other chemical sciences, Biochemistry and metabolism, Systems biology, Medical biochemistry and metabolism