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The five low-energy modeled structures obtained based on the Modeller's DOPE score 28 were further validated by performing Ramachandran map analysis (model structure with maximum number of amino acids in allowed regions) using PROCHECK server.
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HA porous scaffolds for bone replacements with pre-modeled structure were obtained by 3D-printing by fused filament fabrication.
Each modeled 3D structure was then superposed onto the actual crystal structure obtained from the PDB using an automated MATLAB function and the root mean square deviations upon superposition were computed (Figure 4D).
To this end, a docking simulation was carried out using a predictive docking tool to obtain modeled structures of the VEGF SPARC complex.
The main aim of this work was to obtain a ranking for a set of modeled structures and to select the best modeled structure that closely resembles a native structure.
Structural analyses were carried with the modeled structures.
Accuracy of the best obtained models, calculated as coordinate root-mean-square deviation (cRMSD) between the target and the modeled structures, was under 1 Å, which is competitive with experimental methods, such as crystallography or NMR.
The modeled structure of the loop is obtained via MODELLER with default parameters (Sali and Blundell, 1993) using the loop with the closest predicted RMSD to the input loop as template.
All the calculations of modeled structures were carried out for 300 K.
The theoretically modeled structures of ITCC dock well into the envelopes of both species.
The results of FINDSITEcomb change very little when modeled structures as compared to experimental structures are used.
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