Horenko, Illia, Lorenz, Sönke, 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 |
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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. |
Academic Unit: | Faculty of Science and Engineering > Chemistry Faculty of Science and Engineering > Research Institutes > Hamilton Institute |
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 |
Related URLs: | |
URI: | https://mu.eprints-hosting.org/id/eprint/1820 |
Use Licence: | This item is available under a Creative Commons Attribution Non Commercial Share Alike Licence (CC BY-NC-SA). Details of this licence are available here |
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