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Models with the highest C-scores and conformation similarities to other modelled structures were used for further analysis.
Binding sites in the modelled structures were analysed for the occurrence of nearby insertions/deletions.
The energies of the modelled structures were initially minimized in vacuum using GROMACS with an AMBER force field (http://ambermd.org/) on a CPU cluster of the National Grid Service NGSS).
As expected, the modelled structure is roughly similar than the template, with the six helices typical of the OBP family in equivalent positions and with a similar predicted folding.
The stereochemical quality of the modelled structure was analysed using procheck [36].
The modelled structure was imported and corrections were carried out by Protein Preparation wizard of Schrodinger, where hydrogens were added automatically and refinement of the structure was done.
The solvent accessibilities of the amino acid residues in a 3D modelled structure were calculated using a modification of the Shrake and Rupley method, with a water molecule represented by a 1.4 Å radius sphere.
The C and mC docking on to A3A and the modelled A3BCD2 structures was performed using the programme Glide [ 54].
A Raman fibre laser based on phase shifted DFB structures is modelled for the first time.
The translation of these skill requirements into workforce or service structures is then modelled, incorporating various assumptions about the occupation group(s) best suited to deliver the identified competencies.
The tool is also made available as a web-server (http://vishgraph.mbu.iisc.ernet.in/GraProStr/native_non_native_ranking.html), where, 5 modelled structures can be evaluated at a given time.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com