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    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1377-1384 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a Brownian dynamics (BD) simulation study of the Förster energy transfer in a dye-labeled Rouse polymer chain. The simulation method is based on the normal mode BD propagation and numerical path integration of the survival probability. It is shown that a properly constructed truncated normal-mode approximation (TNMA) can speed up the simulations considerably, without essential loss of accuracy. In particular, an effective-sink TNMA scheme is found to be quite efficient. The idea is based on a standard time scale separation ansatz, where all the normal modes are separated into slow and fast, in terms of the corresponding relaxation times. The fast normal modes are assumed to be equilibrated in the course of reaction and thus can be integrated out. Their effect is to modify the reaction sink for the slow modes. The first-order approximation can be handled most easily, without a simulation. Even this simple approximation can be preferable to the well-known Wilemski–Fixman approximation, if the reaction sink is wide, i.e., when the Förster radius exceeds the polymer mean bond length, the condition often chosen in experiments on polymer folding. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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