New approximate method for the stochastic simulation of chemical systems: the representative reaction approach

TitleNew approximate method for the stochastic simulation of chemical systems: the representative reaction approach
Publication TypeJournal Article
Year of Publication2012
AuthorsKadam, S, Vanka, K
JournalJournal of Computational Chemistry
Volume33
Issue3
Pagination276-285
Date PublishedJAN
ISSN0192-8651
Keywordsapproximate algorithm, Stochastic simulations
Abstract

We have developed two new approximate methods for stochastically simulating chemical systems. The methods are based on the idea of representing all the reactions in the chemical system by a single reaction, i.e., by the representative reaction approach (RRA). Discussed in the article are the concepts underlying the new methods along with flowchart with all the steps required for their implementation. It is shown that the two RRA methods {with the reaction \$ 2A \textbackslashrightarrow B \$ as the representative reaction (RR)} perform creditably with regard to accuracy and computational efficiency, in comparison to the exact stochastic simulation algorithm (SSA) developed by Gillespie and are able to successfully reproduce at least the first two moments of the probability distribution of each species in the systems studied. As such, the RRA methods represent a promising new approach for stochastically simulating chemical systems. (C) 2011 Wiley Periodicals, Inc. J Comput Chem, 2012

DOI10.1002/jcc.21971
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)3.835
Divison category: 
Physical and Materials Chemistry