Correspondingly, the analysis based on sampling simulations and Fisher's index showed that in each case the average value showed that spatial pattern was clustered (Table 5).
The energy landscape of the dissociation process can be determined by using the umbrella sampling simulations, and the reaction coordinate corresponds to the pulling pathway (see Figure 1).
PL designed most of the analytical procedures, performed the sampling simulations and drafted major parts of the manuscript.
Convergence to a stable solution was checked by viewing plots of the sampled simulations and using the Brooks-Gelman-Rubin diagnostic tool.
Convergence to a stable solution was checked by viewing plots of the sampled simulations and use of the Brooks-Gelman-Rubin diagnostic tool (available on request).
The dimerization constant of the 4/5 dimer of DOR in a POPC/10% cholesterol/water environment was calculated using the free energy estimates resulting from the umbrella sampling simulations, and an approach originally described by Roux and co-workers (47− 47−.
Overall, 11 out of the 15 mutations were confirmed by umbrella sampling simulations, and of those 15 mutants I13F, I36F, I36Y,and I36A show significant stabilization of the open substate, whereas L69S and L69T show significant stabilization of the closed substate.
This work presents the challenges related to the sampling, simulation and validation of a granulation model based on a world-scale granulation plant.
The experimental setup, samples, simulation and the data analysis are described in Section 3. In Section 4, the fluorescence polarization sensitive signal of fluorescein in glycerol/buffer mixtures is analyzed.
This paper develops the theory behind this novel control approach, presents sample simulation results, and discusses the ways in which this control strategy can be utilized to maximize the exploitation of the lunisolar perturbations on the eccentricity and argument of perigee.
