On the zwitterionic nature of gas-phase peptides and protein ions.

Roberto Marchese, Rita Grandori, Paolo Carloni, Simone Raugei

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Determining the total number of charged residues corresponding to a given value of net charge for peptides and proteins in gas phase is crucial for the interpretation of mass-spectrometry data, yet it is far from being understood. Here we show that a novel computational protocol based on force field and massive density functional calculations is able to reproduce the experimental facets of well investigated systems, such as angiotensin II, bradykinin, and tryptophan-cage. The protocol takes into account all of the possible protomers compatible with a given charge state. Our calculations predict that the low charge states are zwitterions, because the stabilization due to intramolecular hydrogen bonding and salt-bridges can compensate for the thermodynamic penalty deriving from deprotonation of acid residues. In contrast, high charge states may or may not be zwitterions because internal solvation might not compensate for the energy cost of charge separation.

Original languageEnglish
JournalPLoS Computational Biology
Volume6
Issue number5
DOIs
Publication statusPublished - 2010

Fingerprint

Deprotonation
Solvation
Protein Subunits
Bradykinin
Hydrogen Bonding
Thermodynamics
Tryptophan
Angiotensin II
Peptides
peptide
Density functional theory
Mass spectrometry
Mass Spectrometry
Hydrogen bonds
Stabilization
Salts
Gases
Charge
gases
peptides

ASJC Scopus subject areas

  • Cellular and Molecular Neuroscience
  • Ecology
  • Molecular Biology
  • Genetics
  • Ecology, Evolution, Behavior and Systematics
  • Modelling and Simulation
  • Computational Theory and Mathematics

Cite this

On the zwitterionic nature of gas-phase peptides and protein ions. / Marchese, Roberto; Grandori, Rita; Carloni, Paolo; Raugei, Simone.

In: PLoS Computational Biology, Vol. 6, No. 5, 2010.

Research output: Contribution to journalArticle

Marchese, Roberto ; Grandori, Rita ; Carloni, Paolo ; Raugei, Simone. / On the zwitterionic nature of gas-phase peptides and protein ions. In: PLoS Computational Biology. 2010 ; Vol. 6, No. 5.
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