My research interests are focused around using computational techniques in mass spectrometry (MS). I develop algorithms and software to compute structures for ionised molecules and their reactivity. These tools along with standard modelling programs have been used to investigate mostly the fragmentation chemistry of protonated peptides and extract direct structural information from raw experimental data acquired in tandem MS, IR & Ion Mobility spectroscopy and gas-phase H/D exchange studies.
I am currently active in projects aiming at better understanding of the gas-phase fragmentation of peptide ions, that is the sequencing chemistry used in modern proteomics.
S. Durand, M. Rossa, O. Hernandez, B. Paizs, P. Maître, IR Spectroscopy of b4
Fragment Ions of Protonated Pentapeptides in the X–H (X = C, N, O) Region, J.
Phys. Chem. A,2013, 117, 2508. DOI: 10.1021/jp400634t.