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This is a consequence of the homology modeling method being so highly governed by the template structure.
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The confident structure templates identified by MESSA (HHsearch probability above 90%, PSI-BLAST or RPS-BLAST e-value below 0.005) and verified manually cover 74.3% of all residues in the Ca. L. asiaticus proteome.
Four ordered mesoporous bioactive glasses (MBGs) with the same composition and hexagonal mesostructure but adjustable pore diameters (1.9, 3.4, 5.0, 6.4 nm, denoted MBGs A D, respectively) have been prepared for the first time by using different structure-directing agents as templates.
The C2A method for instantiating full atomic detail into coarse-grain models is limited by the quality of the template structure and information in the reference full atomic structure.
The position of NOK is decided by superpositioning our model to the template structure 2VC9 (shown in ball and stick).
The high quality of MEDELLER's core models is achieved by reliably selecting parts of the template structure that are similar to the correct target coordinates.
Ligand molecular superimposition on the template structure was performed by database alignment method.
Molecular superimposition of antagonists on the template structure was performed by database alignment method.
Gaps of missing residues in the loops of the template structure were closed by the 'Loop Search' tool implemented in Sybyl 8.1 (Tripos Inc., St .Louis, Missouri, 63144, USA).
An anti-parallel beta sheet, not seen in the template structure is formed by one strand from the N-terminus and another strand N-terminal of helix 5.
Local secondary structure preference is incorporated by enhancing the threading score if the predicted secondary structure of the target protein sequence matches that of the template structure.
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