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Adaptive approach for non-linear sensitivity analysis of reaction kinetics

Horenko, Illia and Lorenz, Sönke and Schütte, Christof and Huisinga, Wilhelm (2005) Adaptive approach for non-linear sensitivity analysis of reaction kinetics. Journal of Computational Chemistry, 26 (9). pp. 941-948. ISSN 0192-8651

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Official URL: http://www3.interscience.wiley.com/cgi-bin/fulltex...

Abstract

We present a unified approach for linear and non-linear sensitivity analysis for models of reaction kinetics that are stated in terms of systems of ordinary differential equations (ODEs). The approach is based on the reformulation of the ODE problem as a density transport problem described by a Fokker–Planck equation. The resulting multidimensional partial differential equation is herein solved by extending the TRAIL algorithm originally introduced by Horenko and Weiser in the context of molecular dynamics (J. Comp. Chem. 2003, 24, 1921) and discuss it in comparison with Monte Carlo techniques. The extended TRAIL approach is fully adaptive and easily allows to study the influence of non-linear dynamical effects. We illustrate the scheme in application to an enzyme-substrate model problem for sensitivity analysis w.r.t. to initial concentrations and parameter values.

Item Type: Article
Additional Information: The definitive version is available at http://www3.interscience.wiley.com/cgi-bin/fulltext/110481921/PDFSTART
Keywords: Nonlinear sensitivity analysis; Parameter uncertainty; Adaptive particle methods; Multidimensional PDEs; Fokker-Planck equation.
Subjects: Science & Engineering > Hamilton Institute
Science & Engineering > Chemistry
Item ID: 1820
Identification Number: 10.1002/jcc.20234
Depositing User: Hamilton Editor
Date Deposited: 27 Jan 2010 15:21
Journal or Publication Title: Journal of Computational Chemistry
Publisher: Wiley Periodicals
Refereed: Yes
URI:

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