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The grid resolution for dose calculation selected was 2.5 mm.
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Out of a search space of 2 × 1012 sequences, the calculation selects a point mutant of the native protein as the top solution (experimental Kd = 17 μM) and the native protein as the second best solution (experimental Kd = 210 nM).
Table 3: Structural parameters, molecular calculations: selected bond lengths (in Å) and bond angles (in °).
Table 1: Structural parameters, periodic calculations: selected bond lengths (in Å) and bond angles (in °).
Crystal data and crystallographic experimental tables, the results of geometry optimization calculations, selected partial atomic charges derived from the Mulliken population analysis and details of intramolecular and intermolecular geometry.
In addition, we performed Γ-point phonon calculation for selected systems to check the stability of these systems.
We combine CFD simulations with the calculation of selected ventilation criteria.
A new iterative method based on a Newton correction vector for extension of the Krylov subspace, its diagonal, and band versions are proposed for calculation of selected lowest eigenvalues and corresponding eigenvectors of the generalized symmetric eigenvalue problem.
Depending on the calculation mode selected, textual or graphical output is provided.
In the present work, the F W O calculation was selected in the temperature range of 150 300 °C corresponding to the major degradation step of lac dye and the TG curves appear without overlapping.
To construct the long lasting and sophisticated underground maglev, I have performed load resistant factor design (LRFD) calculation and selected W24 × 84 beam that the continuous maglev underground runs (structural beam) are structurally sound.
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