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High performance collision cross section calculation-HPCCS
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-03-02 , DOI: 10.1002/jcc.25199
Leandro Zanotto 1 , Gabriel Heerdt 1 , Paulo C. T. Souza 1, 2 , Guido Araujo 3 , Munir S. Skaf 1
Affiliation  

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.

中文翻译:

高性能碰撞截面计算-HPCCS

自 2003 年离子淌度与质谱 (IM-MS) 设备商业化推出以来,大量研究实验室已经采用了该技术。IM-MS 是一种相当快速的实验,用作分子分离工具和获取结构信息。IM-MS 数据的解释仍然具有挑战性,并且在很大程度上依赖于分子对缓冲气体的碰撞截面 (CCS) 的理论计算。在这里,介绍了一种新软件 (HPCCS),它使用高性能计算技术执行 CCS 计算。基于轨迹法,HPCCS 可以准确计算各种分子的 CCS,小到有机小分子,大到蛋白质复合物,与相同理论水平下的公开可用代码相比,使用氦气或氮气作为缓冲气体可显着增加计算机时间。HPCCS 可在 https://github.com/cepid-cces/hpccs 上的学术使用许可下作为免费软件使用。© 2018 Wiley Periodicals, Inc.
更新日期:2018-03-02
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