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These results provide a compelling demonstration of the potential utility of very long molecular dynamics simulations in redesigning proteins well beyond their evolved stability and folding speed.
The rise of domain organization possibly impacted constraints imposed on early proteins by folding speed and protein flexibility [ 24].
Figure 3A illustrates a smooth folding funnel that pertains to small proteins, ones which fold extremely fast in a few microseconds, near the theoretical folding "speed limit" [23].
In addition to protein size, sequence, and topology, the environment represents an equally important factor in determining folding speed.
Recent studies indicate that an addition of a small amount of energetic frustration may enhance folding speed for certain proteins.
Finally, we observe increased folding speed and invariant unfolding speed for apoazurin in the presence of macromolecular crowding agents, a result that points to unfolded-state perturbations.
Similar(53)
Precise comparisons are difficult, says Vijay Pande, Folding@home's director, but "a ten-fold speed increase is easy, a 50-fold one is possible, and you might even reach 100 if your application was particularly suitable".That is because GPUs are well suited to the types of calculations involved when simulating protein folding.
The box method employing 213 boxes achieves 30-fold speed ups in the case involving 20,000 segments.
A total of 128 threads per block can lead to the best performance with nearly an 18-fold speed increase.
The results show that the proposed approach significantly outperforms the traditional ones (up to a 15-fold speed increase on a 200 node machine).
Performance test on IBM p690 architecture shows that the parallel scheme adds up 20-fold speed ups when using 36 processors.
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