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The possible HSA paeoniflorin binding mode was predicted by molecular docking software AutoDock.
We present examples of in silico discoveries of tyrosine kinase inhibitors and bromodomain antagonists whose binding mode was predicted by automated docking and further corroborated by MD simulations with final validation by X-ray crystallography.
The material failure in each mode was predicted using the Hashin criteria, and it was concluded that, even though some layers failed by delamination or matrix failure in the transverse direction, the overall structure was safe under the service condition even after impact.
For all short-listed core fragments, more than one binding mode was predicted for the kinases in the docking panel.
A similar "folded-over" binding mode was predicted for Raltegravir docked in the HIV-1 integrase active site in the absence of viral DNA, using computational methods.
Similar(55)
In second stage, protein-DNA binding mode is predicted by using the prediction results of the previous stage.
Final failure and failure mode are predicted using point or average stress models.
To analyze the evolution trend of the anti-dip slope, the subsequent toppling failure mode is predicted using the validated CDEM models.
The load-deformation response, ultimate capacity, and failure mode are predicted accurately by the model for both concentric and eccentric axial loading conditions.
A dispersive flexural wave mode is predicted numerically for the single fiber during transverse impact due to its finite longitudinal shear modulus.
For linear volume gradients of methanol in water (5 95% in volume) and a maximum pressure of 250 bar, the same peak capacity as that in cF mode is predicted in cP mode.
Related(20)
trend was predicted
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transport was predicted
pattern was predicted
methods was predicted
mode was utilised
mode was observed
mode was shifted
mode was obtained
mode was suggested
mode was greed
mode was confirmed
mode was proposed
mode was conducted
mode was renamed
mode was prepared
mode was studied
mode was verified
mode was neglected
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