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

Authors:
Ernst Althaus;Stefan Canzar;Mark R. Emmett;Andreas Karrenbauer;Alan G. Marshall;Anke Meyer-Baese;Huimin Zhang
Affiliations:
MPI für Informatik, Saarbrücken, Germany;Université Henri Poincaré, Vandœvre-lès-Nancy, France;Florida State University, Tallahassee, FL;MPI für Informatik, Saarbrücken, Germany;Florida State University, Tallahassee, FL;FAMU-FSU College of Engineering, Tallahassee, FL;Florida State University, Tallahassee, FL
Venue:
Proceedings of the 2008 ACM symposium on Applied computing
Year:
2008

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Abstract

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.