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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).
Regions, which could not be modeled because of the lack of the appropriate template structure, were added "de novo" using the fragment insertion method ROSETTA [ 37].
A total of 85% of the residues of any of the two-domain models and indeed that of the template structure were within fully allowed regions of the Ramachandran map.
Side chain residues of the corresponding template structure were replaced with those of the target V4R protein, and improper stereochemistry and atomic clashes introduced by the substitutions, insertions or deletions were then corrected and refined using the "nest" routine of the software package JACKAL [ 11].
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The template structure was developed by a group of residents and faculty to include best teaching practices.
The template structure was identified by DNA-bound form so that we could predict the structure of IpPax-6 and the variant in DNA-bound form.
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.
The ligand molecular superimposition on template structure was performed by atom/shape-based RMS fit, multifit, and RMSD fit methods.
An appropriate lipid template structure is selected from a pre-defined list of templates for the specified lipid abbreviation.
The sequence identity of T. curvata polyester hydrolases with the corresponding template structure is summarized in Table 1 and Additional file 1: Figure S1.
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