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In the present study, various computational techniques, including molecular dynamics (MD) simulations on complexes and the free enzyme, the molecular mechanics Poisson Boltzmann surface area (MM-PBSA) calculations, normal mode analysis (NMA), and hydrogen bond energy (HBE) calculations were integrated to uncover the detailed molecular mechanism of the Aux/IAA perception process.
Prior to more sophisticated statistical calculations, normal distribution of the data was tested using the Kolmogorov-Smirnov test and visualization of histograms.
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The EVA (Eigen VAlue) descriptors are derived from the vibrational frequency calculations (calculated normal modes) with each molecule represented as a vector of 761 numbers [43].
The ab-initio calculations of normal Raman mode combined with group theory analysis provide insight into the structural evolution of chalcogenide glasses with varying composition.
As a new functionality, spatially resolved fission product release calculations for normal operating conditions as well as accident conditions can be performed.
Using a recently developed approach, calculations of normal forms (especially the related coefficients) are much easier, compared to the existing methods.
Calculations of normal modes of isotactic 1,4-trans-poly(1,3-pentadiene) and their dispersion within the first Brillouin zone (reduced zone scheme) are reported here.
In parts a e, the color contours show calculations of normal stress changes in each of the five earthquake scenarios in Fig. 3 along the extended dike plane.
The company said it has not increased production in recent years and that the rise in nickel emissions it reported reflects more refined calculations and "normal variations in product mix and handling".
Table 2 shows calculations of normal EVLWp values.
With respect to the calculations, the "Normal" curve uses UK Life Table data for males, estimated for the years 2003 5 [ 38].
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