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J Chem Phys. 2006 Oct 14;125(14):144107.

A "partitioned leaping" approach for multiscale modeling of chemical reaction dynamics.

Author information

  • 1School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA. lh64@cornell.edu

Erratum in

  • J Chem Phys. 2007 May 14;126(18):189902.

Abstract

We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single partitioned leaping algorithmic framework. The technique correctly accounts for stochastic noise at significantly reduced computational cost, requires the definition of only three model-independent parameters, and is particularly well suited for simulating systems containing widely disparate species populations. We present the theoretical foundations of partitioned leaping, discuss various options for its practical implementation, and demonstrate the utility of the method via illustrative examples.

PMID:
17042579
[PubMed - indexed for MEDLINE]
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