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In this paper, a new BESO method is developed based on the sensitivity number computation utilizing an alternative material interpolation scheme.
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The radius used for all feature atoms is 1.08265 Å. Shape similarity computation utilizes the shape Tanimoto (ST) via Eq. (2) and only considers the non-hydrogen atoms in the molecule.
When optimizing the shape superposition between a conformer pair, the OpenEye OEShape C++ toolkit is used via the OEBestOverlay object, with the parameters OEOverlapRadii::All and OEOverlapMethod::Analytic. Any other shape or feature computation utilizes in-house implementations using the Grant and Pickup [9] Gaussian-based shape methodology.
Standard Mel frequency cepstrum coefficient (MFCC) computation technique utilizes discrete cosine transform (DCT) for decorrelating log energies of filter bank output.
Different from many existing control designs for upper triangular nonlinear systems, neither forwarding recursive nor saturation computation is utilized here, and thus our design procedure is simpler.
For the Godunov numerical model to have stability and consistency during computation, we are utilizing the hydrodynamic and numerical parameters presented in Table 2.
However, instead of using the anchor's positions directly during the minimization of the MDS cost function, most approaches act on the estimated coordinates at the end of the MDS computation without fully utilizing the knowledge about anchors.
This one-to-one association decreases computation time by utilizing fewer variables for optimization.
Molecular modeling computations were utilized to generate pharmaceutical grade CYP3A4-enzyme inhibitors.
The photonic band structure computations are applied utilizing the MIT photonic-bands package (MPB).
To simplify the notation, we number the cores and corresponding resources by the numbers of the computations that are utilizing them.
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