High performance collision cross section calculationHPCCS

Autor(es)

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

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Computational Chemistry; v. 39, n. 21, p. 1675-1681, AUG 5 2018.
• Citações Web of Science: 7

Resumo

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)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/04963-6 - Dinâmica molecular de hidrólise enzimática de celulose e simulações de QM/MM de reações químicas em sistemas biomoleculares
• Beneficiário: Gabriel Heerdt
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 12/24750-6 - Relações entre a obesidade e o receptor TLR4: Novos estudos através de simulações de dinâmica molecular
• Beneficiário: Paulo Cesar Telles de Souza
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado