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However, these phenotypes are generally subtle and sometimes require advanced methodology and new docking definitions to become evident (Hammarlund et al. 2007; Weimer and Richmond 2005).
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This also suggests that di-peptides are fairly promiscuous protein surface binders and may not offer a specific binding preference for the dimer interface site had the docking site definition been larger.
This definition is reasonable, as demonstrated by ACh-protein docking.
Docking software requires definition of the binding site (as radius and coordinates of the center of the sphere around it).
The side chain of Lys67 was considered flexible during the docking by explicit definition of 27 rotameric states from the standard Gold rotamer library.
Therefore, the docking enrichment curves (see Eq. 3 below for the definition, Additional file 1: Figure S4) show that they are slightly better distributed than random.
Corresponding protein structures for docking and ligands for definition of the docking search space were also retrieved from the DUD 2.0 database.
Below we describe the different steps involved in processing a docking simulation, including the definition of the rigid and flexible receptor models, the preparation of the ligands, particularly the reference ligands' position that will be used in our supervised docking simulations.
The comparison between disorder region and docking site could help the definition of drug efficacy.
Our system discriminates between docking and fusion since, by definition, we only monitor lipid and content mixing for vesicles that are interacting, that is, docked vesicles.
It is becoming more and more evident that their versatile roles in signal transduction extend beyond the original and relatively static definition of a docking protein.
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