High performance collision cross section calculation-HPCCS

Leandro Zanotto, Gabriel Heerdt, Paulo C T Souza, Guido Araujo, Munir S Skaf

Research output: Contribution to journalArticleAcademicpeer-review

19 Citations (Scopus)

Abstract

Since the commercial introduction of Ion Mobility coupled with Mass Spectrometry (IM-MS) devices in 2003, a large number of research laboratories have embraced the technique. IM-MS is a fairly rapid experiment used as a molecular separation tool and to obtain structural information. The interpretation of IM-MS data is still challenging and relies heavily on theoretical calculations of the molecule's collision cross section (CCS) against a buffer gas. Here, a new software (HPCCS) is presented, which performs CCS calculations using high perfomance computing techniques. Based on the trajectory method, HPCCS can accurately calculate CCS for a great variety of molecules, ranging from small organic molecules to large protein complexes, using helium or nitrogen as buffer gas with considerable gains in computer time compared to publicly available codes under the same level of theory. HPCCS is available as free software under the Academic Use License at https://github.com/cepid-cces/hpccs. © 2018 Wiley Periodicals, Inc.

Original languageEnglish
Pages (from-to)1675-1681
Number of pages7
JournalJournal of Computational Chemistry
Volume39
Issue number21
Early online date2-Mar-2018
DOIs
Publication statusPublished - 5-Aug-2018

Keywords

  • ion mobility
  • mass spectrometry
  • collision cross section
  • trajectory method
  • HPC
  • MOBILITY-MASS-SPECTROMETRY
  • ROJECTION APPROXIMATION ALGORITHM
  • STRUCTURAL-CHARACTERIZATION
  • ACCURATE COMPUTATION
  • COMPOSITE METHODS
  • POLYATOMIC IONS
  • GAS-PHASE
  • THERMOCHEMISTRY
  • INSTRUMENTATION
  • COMPLEXES

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