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

Autor:	Béla Paizs
Rok vydání:	2015
Předmět:	Divide and conquer algorithms Chemistry Software tool Computation Monte Carlo method Projection approximation Physical and Theoretical Chemistry Condensed Matter Physics Collision Instrumentation Algorithm Spectroscopy
Zdroj:	International Journal of Mass Spectrometry. 378:360-363
ISSN:	1387-3806
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c55bc0260de9a00725a357602e898646 https://doi.org/10.1016/j.ijms.2014.10.005 Zobrazit plný text záznamu Full Text from ScienceDirect