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Design can be taken to mean all the processes of conception, invention, visualization, calculation, refinement, and specification of details that determine the form of a product.
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While radiation damage was not explicitly accounted for in the calculations and refinement, data sets were collected with similar exposure time and normalized for resolution, with none of the data sets being more than 2.10 Å for Ca2+ occupancy calculations.
The finalized peak lists used for the structural calculations before refinement were produced through several rounds of manual peak checks and automated unbiased NOE assignment runs using the CANDID module, aiming for optimum cycle1 and final CYANA target function values, maximum assignment percentages and numbers of generated constraints and improved structural parameters.
The time taken for calculation in structure refinement is almost exclusively spent during the least-squares minimisation.
Considering the simplicity in energy calculation and model refinement, we expect that the present solvation model can be useful for the estimations of the solubility and desolvation cost for organic molecules in aqueous solution.
The Re = 5000 results are validated by grid refinement calculations.
The calculations need further refinement, admits Poplawski, who will publish his findings on Monday in Physics Letters B. For one thing, they need to describe how the wormhole formed in the first place.
Because of their compact stencils and low storage, hybrid RKDG+HWENO schemes could be very useful for large-scale parallel adaptive mesh refinement calculations.
Refinement involved iterative cycles of manual building and refinement calculations.
The structure determination and refinement calculations were performed using the CCP4 suite of programs.
As the program would not ignore contact of the side chain of Gln41 with itself, this side chain position was not allowed to move in the final refinement calculations.
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