Computing H/D-exchange speeds of single residues from data of peptic fragments

Ernst Althaus (1) , Stefan Canzar (2) , Mark R. Emmett (3) , Andreas Karrenbauer (1) , Alan G. Marshall (3) , Anke Meyer-Baese (3) , Huimin Zhang (3)

1 MPII - Max-Planck-Institut für Informatik
2 ALGORILLE - Algorithms for the Grid
3 FSU - Florida State University [Tallahassee]

Determining the hydrogen-deuterium exchange speeds of single residues from data for peptic fragments obtained by FT-ICS MS is currently mainly done by manual interpretation. We provide an automated method based on combinatorial optimization. More precisely, we present an algorithm that enumerates all possible exchange speeds for single residues that explain the observed data of the peptic fragments.

Domaines: Bio-informatique [q-bio.QM]; Bio-Informatique, Biologie Systémique [q-bio.QM]; Recherche opérationnelle [math.OC]

Ernst Althaus, Stefan Canzar, Mark R. Emmett, Andreas Karrenbauer, Alan G. Marshall, et al.. Computing H/D-exchange speeds of single residues from data of peptic fragments. Symposium on Applied Computing - SAC 2008, Mar 2008, Fortaleza, Brazil. pp.1273-1277, ⟨10.1145/1363686.1363981⟩. ⟨hal-00388515⟩