Collidoscope: An Improved Tool for Computing Collisional Cross-Sections with the Trajectory Method.

ABSTRACT: Ion mobility-mass spectrometry (IM-MS) can be a powerful tool for determining structural information about ions in the gas phase, from small covalent analytes to large, native-like or denatured proteins and complexes. For large biomolecular ions, which may have a wide variety of possible gas-phase conformations and multiple charge sites, quantitative, physically explicit modeling of collisional cross sections (CCSs) for comparison to IMS data can be challenging and time-consuming. We present a "trajectory method" (TM) based CCS calculator, named "Collidoscope," which utilizes parallel processing and optimized trajectory sampling, and implements both He and N₂ as collision gas options. Also included is a charge-placement algorithm for determining probable charge site configuratio

SUBMITTER: Ewing SA 

PROVIDER: S-EPMC5634518 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature