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Moreover, comparing with APS, the influx of APS2– is three orders-of-magnitude higher, which substantially indicates the electrostatic steering during the channeling process.
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Considering the significance of substrate channeling and the uncertainties of the experimental studies, computational study of the channeling process should be helpful.
The channeling process was first investigated with our steady-state Smoluchowski Solver (21).
Furthermore, the time-dependent SMOL solver has been implemented to observe the channeling process along the simulation time (21).
Before the channeling process simulation, the two reactive boundaries on the molecular surface of the SAC dimer need to be set up.
Comparisons between the two COX-2 inhibitors indicated that for several risk factors under investigation the channeling process is stronger for celecoxib than rofecoxib.
Although the slower protein fluctuations might play the role in the channeling process, the effect of conformational changes of the protein was not taken into account in this study (37, 38).
This article describes modeling of the whole channeling process by numerical solution of the Smoluchowski diffusion equation, as well as by coarse-grained Brownian dynamics.
In this work, we apply our SMOL program to solve the steady-state and time-dependent Smoluchowski equation for the APS channeling process (21).
Furthermore, with coarse-grained Brownian dynamics, the substrate channeling process has been studied with reactions in multiple active sites.
The deformation induced ω β transformation and the associated dislocation channeling process can explain the presence of the aforementioned special deformation features in the current gum metal.
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