ArticlePLoS computational biology2010
On the zwitterionic nature of gas-phase peptides and protein ions.
Article in PLoS computational biology, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Large Data Set Analysis Reveals Structural Origin of Peptide Collisional Cross Section Bimodal Behavior.Journal of the American Society for Mass Spectrometry · 2026Article
- LC-MS/MS Method Development and Validation for Clinical Pharmacokinetics and Therapeutic Drug Monitoring of Potassium-Competitive Acid Blocker Vonoprazan-Based Triple Therapy forPharmaceuticals (Basel, Switzerland) · 2025Article
- Predicting the Solubility of Amino Acids and Peptides with the SAFT-γ Mie Approach: Neutral and Charged Models.Industrial & engineering chemistry research · 2024Article
- High-Performance Molecular Dynamics Simulations for Native Mass Spectrometry of Large Protein Complexes with the Fast Multipole Method.Analytical chemistry · 2024Article
- Uncovering Distinct Peptide Charging Behaviors in Electrospray Ionization Mass Spectrometry Using a Large-Scale Dataset.Journal of the American Society for Mass Spectrometry · 2024Article
- A high-throughput approach reveals distinct peptide charging behaviors in electrospray ionization mass spectrometry.bioRxiv : the preprint server for biology · 2023Article
- Insight on physicochemical properties governing peptide MS1 response in HPLC-ESI-MS/MS: A deep learning approach.Computational and structural biotechnology journal · 2023Article
- Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins.Current research in structural biology · 2022Article
- Gas-Phase Ion/Ion Chemistry as a Probe for the Presence of Carboxylate Groups in Polypeptide Cations.Journal of the American Society for Mass Spectrometry · 2019Article
- Photoelectron Transfer Dissociation Reveals Surprising Favorability of Zwitterionic States in Large Gaseous Peptides and Proteins.Journal of the American Chemical Society · 2017Article
- Are Charge-State Distributions a Reliable Tool Describing Molecular Ensembles of Intrinsically Disordered Proteins by Native MS?Journal of the American Society for Mass Spectrometry · 2017Review
- Salt Bridge Rearrangement (SaBRe) Explains the Dissociation Behavior of Noncovalent Complexes.Journal of the American Society for Mass Spectrometry · 2016Article
- The use of chromium(III) to supercharge peptides by protonation at low basicity sites.Journal of the American Society for Mass Spectrometry · 2015Article
- What protein charging (and supercharging) reveal about the mechanism of electrospray ionization.Journal of the American Society for Mass Spectrometry · 2014Article
- Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer.PLoS computational biology · 2014Article
- A computational model for protein ionization by electrospray based on gas-phase basicity.Journal of the American Society for Mass Spectrometry · 2012Article
- Computational and statistical analysis of protein mass spectrometry data.PLoS computational biology · 2012Review
- Separation of a set of peptide sequence isomers using differential ion mobility spectrometry.Analytical chemistry · 2011Article
- Ion mobility separation of isomeric phosphopeptides from a protein with variant modification of adjacent residues.Analytical chemistry · 2011Article
- Extracting structural information from charge-state distributions of intrinsically disordered proteins by non-denaturing electrospray-ionization mass spectrometry.Intrinsically disordered proteinsReview
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
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