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The homology model of the wild type alginate lyase (AlyVI) marine bacterium Vibrio sp. protein, was built using the crystal structure of the Family 7 alginate lyase from Sphingomonas sp. A1.
The homology model of the dimeric rat CRYBA3/βA3-crystallin was built using the crystal coordinates of the bovine βB2-crystallin (RCSB file: 1blb.pdb) as the structural template, as previously described.
To guide in the selection of residues for spin labeling, a homology model of BmrCD was built using the crystal structure of AMP-PNP-bound TM287/288 (Hohl et al., 2012) as a template.
The molecular models of the complexes formed by MDL 72527 (N, N-bis(2,3-butadienyl -1,4butanediamine 2,3-butadienyl -1,4butanediamine 2,3-butadienyl -1,4butanediamineture of maize PAO (MPAO) as a template (PDBENSpm: 1B37; [ 27]).
In the structural model of NcLPMO9C built using the crystal structure of NcLPMO9D (PDB 4EIR [ 44]), three asparagine residues exposed at the surface of NcLPMO9C were suggested to be involved in the interaction with oligosaccharides, constituting the +2 subsite [ 30].
Sec61 bound to both the idle and translating ribosome was built using the crystal structure of the archaeal SecY (PDB ID 1RH5; Van den Berg et al., 2004 ) and the low-resolution model of the canine Sec61 bound to the ribosome (PDB IDs 4CG7 and 4CG5; Gogala et al., 2014 ).
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Homology models were built using the NaVAB crystal structure (PDB ID: 3RVY) [22] because the NavAB sodium channel is the most closely related ion channel for which a crystal structure has been determined.
A homology model for wild-type Bo AChE was built using the recently published crystal structure of human AChE and used to generate models of 2-PAM and HI-6 bound to the active-sites of GF- and VR-inhibited Bo AChEs before nucleophilic attack.
Homology models of PI3Kα were built using the PI3K δ (2WXL) 25 crystal structure as the template.
The homology model of FSA was built using the automated SWISS-MODEL server, by using the crystal structure of α-amylase PWA [PDB 1MWO] from P. woesei as the template [ 56, 57].
MD simulation model of single-crystal SiC and diamond was built using the periodic boundary conditions along the z direction.
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built using the network
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built using the averaging
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built using the crystallographic
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