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While it is possible to push more work to the GPU, and thus increasing the total FLOP rate, this comes at the expense of an increased time-to-solution.
The flip flop rate of TO was remarkably high: ranging from 0.3 to 1.2 per µs of sampling time, depending on the concentration of TO, and size of the simulation.
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While parallelizing the Gauss Seidel method typically involves a compromise between a scalable convergence rate and maintaining high flop rates, polynomial smoothers achieve parallel scalable multigrid convergence rates without sacrificing flop rates.
The structural properties of the bilayer, the density distribution of TO and POPC, and the flip flop rates of TO from the two copies each of the UNI5 and RAND5 were qualitatively and quantitatively similar, showing that the results discussed in the following sections are independent of the initial conformations of TO in the POPC bilayer.
The aggregate dissolution rate in highly concentrated TW/PC suspensions reflects the dissolved polysorbate-aggregate exchange rate (∼6.7 × 10−3 s−1) rather than TW flip-flop rate across a bilayer (>0.2 min−1).
Despite its somewhat lower membrane affinity, θp100 exhibited higher membrane permeabilization activity, a greater flip-flop rate, as well as more antimicrobial activity due to a higher pore formation rate compared with θp180.
The flip-flop rate of TO molecules in all CG simulations is reported in the last column of Table 1.
A flip-flop rate of ∼1 per µs sampling time would go undetected in shorter all-atom MD simulations.
This is demonstrated by the higher flip-flop rate of TO in the 5.2% simulations, in which the aggregate is present.
The fatty acid flip-flop rate and therefore fatty acid uptake via this biophysical process is increased when the intracellular pH is less acidic than the pHout.
The flip-flop rate in the RAND5 and UNI5 simulations was higher because of the formation of the TO aggregate which lowers the free energy barrier for the translocation of the polar TO glycerol backbone across the membrane.
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