High performance collision cross section calculation-HPCCS
© 2018 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 39(2018), 21 vom: 05. Aug., Seite 1675-1681 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2018
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | News Research Support, Non-U.S. Gov't HPC collision cross section ion mobility mass spectrometry trajectory method |
| Résumé: | © 2018 Wiley Periodicals, Inc. 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 |
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| Description: | Date Completed 09.09.2019 Date Revised 09.09.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25199 |