Efficient and Reliable Calculation of Rice-Ramsperger-Kassel-Marcus Unimolecular Reaction Rate Constants for Biopolymers: Modification of Beyer-Swinehart Algorithm for Degenerate Vibrations

Cited 14 time in scopus
Metadata Downloads
Title
Efficient and Reliable Calculation of Rice-Ramsperger-Kassel-Marcus Unimolecular Reaction Rate Constants for Biopolymers: Modification of Beyer-Swinehart Algorithm for Degenerate Vibrations
Author(s)
Jeong Hee Moon; M Sun; M S Kim
Bibliographic Citation
Journal of American Society for Mass Spectrometry, vol. 18, no. 6, pp. 1063-1069
Publication Year
2007
Abstract
The Beyer-Swinehart (BS) algorithm, which calculates vibrational state density and sum, was modified for simultaneous treatment of degenerate vibrations. The modified algorithm was used in the grouped-frequency mode of the Rice-Ramsperger-Kassel-Marcus (RRKM) unimolecular reaction rate constant calculation for proteins with relative molecular mass as large as 100,000. Compared to the original BS method, reduction in computation time by a factor of around 3000 was achieved. Even though large systematic errors arising from frequency grouping were observed for state densities and sums, they more or less canceled each other, thus enabling reliable rate constant calculation. The present method is thought to be adequate for efficient and reliable RRKM calculations for any macromolecule in the gas phase such as the molecular ions of proteins, nucleic acids, and carbohydrates generated inside a mass spectrometer. The algorithm can also be used to calculate the internal energy distribution of a macromolecule at thermal equilibrium.
ISSN
1044-0305
Publisher
Amer Soc Mass Spectr
DOI
http://dx.doi.org/10.1016/j.jasms.2007.03.012
Type
Article
Appears in Collections:
Division of Bio Technology Innovation > Core Research Facility & Analysis Center > 1. Journal Articles
Files in This Item:
  • There are no files associated with this item.


Items in OpenAccess@KRIBB are protected by copyright, with all rights reserved, unless otherwise indicated.