Assigning Peptide Structure from Ion-Mobility Mass Spectrometry Collision Cross Section Data.

ABSTRACT: The ion mobility (IM) technique coupled with traditional mass spectrometry (IM-MS) has introduced a practical tool for the characterization of peptide analyte ions by exploiting the difference in their collision cross section (CCS) values. CCS holds molecular level information that can be used to computationally assign the conformation(s) of a molecular system. However, a reliable and accurate method for peptide structure prediction remains a challenge because peptides exhibit dynamic gas-phase intramolecular interactions, and hence, the methods used will need to account for this. In this work, we systematically assessed the performance of a computational workflow involving both classical and density functional theory (DFT) steps to elucidate the peptide structure. Not unexpectedly, extens

SUBMITTER: Keng M 

PROVIDER: S-EPMC12333332 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature