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The approach is compared with finite element calculations utilizing the standard program package ABAQUS.
Chemical calculations utilizing the Geochemist's Workbench 9.0 indicated that the equilibrium constant of the calcite leaching reaction is significantly smaller than that of the analcite leaching reaction, resulting in extensive dissolution of analcite rather than calcite in the geochemical system with both minerals present.
The partial charges for the cdG nucleotide were obtained from density functional theory (DFT) calculations, utilizing the B3LYP/6-31G* B3LYP/6-31G*d the program GAUSSIAN.
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Fixed undo of an adjust_grid_[x|y]gap call so that subsequent grid calculations utilize the appropriate spacing when calculating positions.
The calculations utilized the Gaussian09 program package38.
The statistical test was based on the assumption of a Poisson distribution for both conditions, and calculations utilized the number of gated fluorescence events collected, rather than percentages.
The simulated annealing protocol used for the rMD calculations utilized the program AMBER and the parm99 force field.
The DFT-based theoretical calculations utilize the augmented plane wave + local orbitals (APW+lo) method as embodied in the WIEN2k code.
All structural figures were generated in PyMOL (DeLano, 2008); surface electrostatic calculations utilized the APBS plug-in with a monovalent ion concentration of 0.15 M (Baker et al., 2001).
In this experiment, the CD spectra of HSA and BSA in the absence and presence of different concentrations of C60 nanoparticles were measured and their α-helix and β-sheet structure contents were calculated utilizing the equipped calculation software of Yang's equation, and the results were shown in Figure8 and Table1.
Free streamline calculations, utilizing this property, reveal both upstream and downstream separation of the flow of pedestrians around an obstacle.
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