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After the optimization procedure, minimized model was validated using PDBsum where the evaluation was based on standard bond length, bond angle, Ramachandran plot, etc. (Laskowski 2001).
Third, an optimization algorithm was used to identify the menu design that minimized model predicted search times based on predefined search frequencies of different menu items.
The quality of the energy minimized model is then verified using PROCHECK available at PDBSUM [ 64] webserver.
Energy minimized model was subjected to position-restrained MD with NPT ensemble keeping number of particles (N), system pressure (P), and temperature (T) as constant parameters.
Therefore, in our article, we first obtained energy minimized model structures and only then used MD simulations to tackle the dynamics of some of them.
In the A441T minimized model the distance of the hydrogen atom of the hydroxyl group from the centroid of the aromatic face of W456 ring is of 2.96 Å, suggesting the possible existence of a hydroxyl-aromatic-ring hydrogen bond of the kind described by Levitt and Perutz [ 31].
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The correct alignment for 1flp helix 1 (Figure 5F) was obtained using the ANOLEA/SSE predictor from minimized models (p-value = 1.6⋅10−23), whereas it was not retrieved when non minimized models were used.
The standard deviation of the predictor value distribution was shown to be reduced in minimized models, as illustrated in Figure 5.
The energy of minimized models is, as expected, both much lower and less variable, as illustrated in Figure 5 for the 1flp helix 1 case.
This study shows that a small number of high-quality, all atom, and minimized models are sufficient to reliably evaluate a single alignment when using a sensitive and accurate scoring function.
Using Clearer, fibre-diffraction patterns were simulated from minimized models.
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