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These sequences were generated using the simulation protocol described in ' Methods: Ka/Ks ratio calculations', using the human TPAs as starting sequences (green curve, Figure 5).
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First, we found that the sampling of multiple short simulations is more efficient than the sampling of a single long simulation using the same simulation protocol described in the Method section.
Then, using the same simulation protocol, the binding mode of salacinol and its derivatives has been predicted.
The authors should thus briefly discuss whether by applying the same coarse-graining recipe to other proteins, and using the same simulation protocol, one indeed finds well defined orientations.
Table 2 Protocol stack parameters used in the simulations Protocol Parameter Value PHY Data rate (Mbps) 6 Error model Fixed FER TxTx.
The simulation protocol used was the same as described above, and the system was simulated for 100 ns after the initial equilibration phase (see above).
The simulation protocol used in this work has been successfully applied in numerous previous MD simulations [6], [17], [21], [35], [48].
The remainder of this article is organised as follows: Section 2 presents the immediate context of this study, the retained approach and the simulation protocol we used.
The simulation protocol goes as follows.
Consequently, rather than having binary active/inactive values, each node is active or not with a probability computed using a simulation protocol.
We have performed additional simulations using the Gupta protocol which show that, if the number of cells simulated is sufficiently small as to match the number of cells per theta cycle reported by Gupta et al., the anticorrelation between ahead and behind length arises naturally due to the sequence selection criteria.
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