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Computing the Minimal Rebinding Effect Included in a Given Kinetics

Please always quote using this URN: urn:nbn:de:0297-zib-17796
  • The rebinding effect is a phenomenon which occurs when observing a ligand-receptor binding process. On the macro scale this process comprises the Markov property. This Makovian view is spoiled when switching to the atomistic scale of a binding process. We therefore suggest a model which accurately describes the rebinding effect on the atomistic scale by allowing ''intermediate'' bound states. This allows us to define an indicator for the magnitude of rebinding and to formulate an optimization problem. The results form our examples show good agreement with data form laboratory.

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Author:Marcus Weber, Konstantin FackeldeyORCiD
Document Type:ZIB-Report
Tag:Conformation Dynamics; Molecular Kinetics; Rebinding
MSC-Classification:65-XX NUMERICAL ANALYSIS / 65Cxx Probabilistic methods, simulation and stochastic differential equations (For theoretical aspects, see 68U20 and 60H35) / 65C40 Computational Markov chains
Date of first Publication:2013/02/22
Series (Serial Number):ZIB-Report (13-12)
Published in:Appeared in: Multiscale Model. Simul., 12 (2014) 318–334
Licence (German):License LogoCreative Commons - Namensnennung-Nicht kommerziell-Keine Bearbeitung
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