期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 21, 页码 1675-1681出版社
WILEY
DOI: 10.1002/jcc.25199
关键词
ion mobility; mass spectrometry; collision cross section; trajectory method; HPC
资金
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo [2012/24750-6, 2013/08293-7, 2016/04963-6]
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [16/04963-6] Funding Source: FAPESP
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 . (c) 2018 Wiley Periodicals, Inc.
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