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In addition, through simulations, we identified the amino acids that are most responsible for the adsorption onto or insertion into the two model membranes.
To cope with the large requirements in CPU time accompanying the use of super-cells in our simulations, we identified the Monte Carlo subroutines with the largest demand in computational resources and took advantage of parallelization by multithreading on NVIDIA graphics processing units (GPUs) to improve code performance by almost one order of magnitude.
From the thermal unfolding simulations, we identified key events during the unfolding of domain D3.
However, in the long production period of the simulations we identified three stable water clusters with a significant residence time, which are summarized in Table 2 for the representative trajectories and shown in Figure 4.
Through molecular dynamics (MD) simulations and combined quantum mechanics/molecular mechanics (QM/MM) simulations, we identified the putative binding site for Mg II) and the mechanism by which the active gap is overcome.
Based on conventional and steered simulations we identified which subdomains within a monomer do strongly move in a correlated fashion, information that provides clues for the understanding of the efflux pump.
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Using a combination of a bifurcation analysis and finite element simulations, we identify three modes of tensile deformation.
Furthermore, from a detailed parameter study based on intensive computational simulations, we identify characteristic hardness packing density scaling relations for cohesive-frictional porous materials.
Through simulations, we identify an improved sensor configuration in order to reduce emission-calculation errors caused by an incorrect source-configuration assumption.
Specifically, through these simulations, we identify how spatial cognition in respect to route selection and the inclusion of heterogeneity in spatial knowledge significantly impact the spatial extent and volume of traffic flow within a real-world setting.
By comparison of the experimental data with GEANT4 simulations we identify the limiting factors for the time resolution: Electron backscattering from the sensor surface and charge-sharing among neighboring pixels in combination with the finite rise time of the preamplifier output pulse.
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