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The present note illustrates a criterion to improve the computational capability of the approaches proposed by Beltrami et al. [Beltrami, G.M., Bargagli, A., Briganti, R., 2003. Gravitational mode calculation of basins discretised by orthogonal curvilinear grids.
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Some workers have also combined the RTB method with a dihedral angle basis to perform normal mode calculations of massively sized icosahedral viruses.
This study describes normal-mode calculations of MutS and MSH2-MSH6 with and without DNA.
Since DICTRA does not simulate the growth of needle-like precipitates, one has to set a mixed-mode calculation for a spherical-type of Mg2Si precipitate using the same value for the different parameters.
To describe the nonlinearity of the conformational changes during protein unfolding, a method based on the iterative use of normal mode calculation is proposed.
We demonstrate that the extension of the Kocks Mecking Estrin constitutive modelling approach to the cyclic deformation mode allows calculation of the major characteristics of both IF and AE in the same universal dislocation-based phenomenological framework, highlighting the fundamentally similar nature of both phenomena originating from elastic energy dissipation during plastic deformation.
As process step may be vulnerable to multiple failure modes, the calculation of RPNs permitted to identify the failure modes that pose the greatest risk of harm.
On the basis of normal mode calculations, the 1185 cm 1 band is assigned primarily to the C10 C11 stretching mode of the retinylidene chromophore.
We detected positive selection modes by calculation of the radical over conservative replacement ratio for genes and of the pairwise γ-distances for proteins (see Methods section).
Thus, a good physical picture of this effect can only be described using total energy and phonon mode calculations where the local environment of the Mn atoms is taken into account.
Resampling was performed with the aid of a series of scripts written in Python 2.7.1 (available from the authors upon request) and taking advantage of DNASP "batch mode" calculations.
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