상세 정보

underline
Metadata Downloads : dc(xml) or Excel
Cited 0 time in scopus ci

Title 

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

Authors 

Jeong Hee MoonM SunM S Kim

Publisher 

Elsevier

Issue Date 

2007

Citation 

Journal of American Society for Mass Spectrometry, vol. 18, no. 6, pp. 1063-1069

Keywords 

algorithmsreaction ratesvibration measurementbeyer-swinehart (BS) algorithmsdegenerate vibrationsbiopolymerscarbohydratealgorithmcalculationrice ramsperger kassel marcus unimolecular reaction rate constant

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

Link 

http://dx.doi.org/10.1016/j.jasms.2007.03.012

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


There are no files associated with this item.
qrcode

FusionCharts.
DSpace Software Coptright(c) 2010 MIT and Hewleft-Packard  /  KRIBB-REPOSITORY ( Email:jakim@kribb.re.kr)