期刊
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
卷 308, 期 1, 页码 1-10出版社
ELSEVIER
DOI: 10.1016/j.ijms.2011.06.014
关键词
Ion mobility; Macromolecules; Collision cross section; Projection approximation
资金
- National Science Foundation [CHE-0909743]
- Air Force Office of Scientific Research [FA9550-06-1-0069, FA9550-05-1-0208]
- Alexander-von-Humboldt-Foundation
A projected superposition approximation (PSA) to compute molecular collision cross sections measured in ion-mobility experiments is developed. In the framework of the PSA, molecular collision cross sections are computed as a projection approximation modified to account for collective size and shape effects. Illustrative calculations on a range of molecular structures demonstrate that the PSA algorithm is able to handle the complex molecular shapes (concave, convex, pores, cavities, channels) as well as the range in molecular size typical to proteins. Our results indicate strong numerical agreement with the accurate trajectory method while only a small fraction of the computational demand is required. (C) 2011 Elsevier B.V. All rights reserved.
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