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A divide-and-conquer approach to compute collision cross sections in the projection approximation method

Paisz, B. (2014) A divide-and-conquer approach to compute collision cross sections in the projection approximation method. International Journal of Mass Spectrometry, 378. pp. 360-363. DOI: 10.1016/j.ijms.2014.10.005

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Abstract

The prevalent method to compute collision cross sections of large molecules is the projection approximation (PA) method that involves Monte Carlo (MC) integration of molecular projections on randomly chosen planes. Here we propose a new strategy to compute these projections based on a divide-and-conquer (DC) strategy. It is demonstrated that the DC method is faster and results in more accurate molecular projections than MC integration for large biomolecules using similar integration criteria. A new software tool (CCS) is presented for efficient computation of collision cross sections in the PA method.

Item Type: Article
Subjects: Research Publications
Departments: College of Physical and Applied Sciences > School of Chemistry
Date Deposited: 26 Jun 2015 02:45
Last Modified: 23 Sep 2015 02:53
ISSN: 1387-3806
URI: http://e.bangor.ac.uk/id/eprint/4694
Identification Number: DOI: 10.1016/j.ijms.2014.10.005
Publisher: Elsevier
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