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The assumption of partial or total capture of the basic component by silica-gel was in agreement with further observations that the quantity of the TEA eluted varied accordingly to the sample to silica-gel ratio as well as to the amount of TEA added to the solution of a sample in simulations of crude reaction mixtures.
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Shorter transfers between individual bilayer regions have a better chance to be sufficiently sampled in simulations.
These findings highlight the need for adequate conformational sampling in simulations of this type, as shown previously.
We illustrate their calculation, and assess agreement with observed counterparts for finite samples in simulation experiments.
The basic idea is to rewrite the failure probability estimate for a given set of random samples in simulation as a function of the distribution parameters.
We had already tested the effect of continuous sampling in simulation data.
Whereas standard crystal plasticity calculations do not predict any significant plastic strain pattern, slanted shear bands spontaneously emerge throughout the sample in the simulations involving tangential continuity, in agreement with experimental observations.
Summary statistics were computed for each sample in each simulation, i.e. number of haplotypes, Tajima's D, number of private segregating sites and average number of pairwise differences for each pair of populations sampled together.
Overall, PCA shows enhanced sampling in aMD simulations compared to cMD simulations and relevance of aMD for investigating conformational changes in the empty receptor and bound to different agonists.
In our interpretations, we gave more weight to the Akaike information criteria corrected for sample size because in simulations, it performs better than the Schwarz information criteria when reality is assumed to be infinitely dimensional and the true model is not in the candidate set [ 59].
Mean-field molecular dynamics (MD) techniques are designed to improve phase-space sampling in MD simulations.
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