High performance collision cross section calculation-HPCCS

Journal of Computational Chemistry
Leandro ZanottoMunir S Skaf

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.

References

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Citations

Oct 11, 2020·Rapid Communications in Mass Spectrometry : RCM·Soonmin Jang, Sung-Seen Choi
Oct 14, 2020·Chemistry : a European Journal·Javier Sastre TorañoGeert-Jan Boons
Mar 20, 2021·Analytica Chimica Acta·Dylan H Ross, Libin Xu
May 7, 2021·Analytical and Bioanalytical Chemistry·Carla KirschbaumKevin Pagel
May 5, 2021·Journal of Separation Science·Márkó GrabaricsKevin Pagel
Oct 30, 2019·ACS Chemical Neuroscience·Viet Hoang ManJunmei Wang
May 3, 2019·The Journal of Physical Chemistry. B·Christopher A MyersAlan A Chen

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