High performance collision cross section calculation—HPCCS

• Published in: Journal of computational chemistry Vol. 39; no. 21; pp. 1675 - 1681
• Main Authors: Zanotto, Leandro, Heerdt, Gabriel, Souza, Paulo C. T., Araujo, Guido, Skaf, Munir S.
• Format: Journal Article
• Language: English
• Published: United States Wiley Subscription Services, Inc 05-08-2018
• Subjects: Buffers; collision cross section; Collision dynamics; Cross-sections; Helium; HPC; ion mobility; Ionic mobility; Laboratories; Laboratory tests; Mass spectrometry; Mathematical analysis; Molecular chains; Organic chemistry; Proteins; trajectory method; ion mobility; mass spectrometry; trajectory method; HPC; collision cross section
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.25199

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.
The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based on the Trajectory Method (TM), HPCCS was parallelized and optimized to be a user‐friendly program. Tests show that HPCCS can describe small molecules and big proteins complexes accurately in a feasible time, which was previously not possible using the TM.