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Adaptive approach for nonlinear sensitivity analysis of reaction kinetics

✍ Scribed by Illia Horenko; Sönke Lorenz; Christof Schütte; Wilhelm Huisinga

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
132 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We present a unified approach for linear and nonlinear 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 discussed it in comparison with Monte Carlo techniques. The extended TRAIL approach is fully adaptive and easily allows to study the influence of nonlinear 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. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 941–948, 2005

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