High performance collision cross section calculationHPCCS

Author(s)

Zanotto, Leandro ^{[1, 2]} ; Heerdt, Gabriel ^{[1, 2]} ; Souza, Paulo C. T. ^{[1, 2, 3]} ; Araujo, Guido ^{[4, 5]} ; Skaf, Munir S. ^{[1, 2]}

Affiliation

^[1] Univ Estadual Campinas, Inst Chem, BR-13083852 Campinas, SP - Brazil

^[2] Univ Estadual Campinas, Ctr Computat Engn & Sci, BR-13083852 Campinas, SP - Brazil

^[3] Univ Groningen, Fac Math & Nat Sci, NL-9747 AG Groningen - Netherlands

^[4] Univ Estadual Campinas, Inst Comp, BR-13083970 Campinas, SP - Brazil

^[5] Univ Estadual Campinas, Ctr Computat Engn & Sci, BR-13083970 Campinas, SP - Brazil

• Document type: Journal article
• Source: Journal of Computational Chemistry; v. 39, n. 21, p. 1675-1681, AUG 5 2018.
• Web of Science Citations: 7

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 . (c) 2018 Wiley Periodicals, Inc. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 16/04963-6 - Molecular dynamics of cellulose enzymatic hydrolysis and QM / MM simulations of chemical reactions in biomolecular systems
• Grantee: Gabriel Heerdt
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 12/24750-6 - Relationship between obesity and the TLR4 receptor: New studies by molecular dynamics simulations
• Grantee: Paulo Cesar Telles de Souza
• Support Opportunities: Scholarships in Brazil - Post-Doctoral