CODESSA preselects each subset of structure descriptors, which include constitutional, topographical, geometrical, electrostatic, thermodynamic and quantum chemical properties, as shown in Table 5.
Furthermore, we also demonstrate the importance of automated analysis techniques in assessing the integrity and the internal consistence of a database, by successfully identifying a subset of structures associated with ill-converged energetics.
Further investigation of the lysine molecule dataset revealed that a subset of structures that had been generated at a lower level of theory in the initial stages of the structure-search procedure made their way by mistake into the final dataset.
However, the nature of the predominant structures formed in the transposition assay buffer, or the subset of structures responsible for attracting the insertion events must await future studies.
A subset of structures from most ensembles revealed Ca2+ binding sites (see Figure 4).
In the results overview page of PMP, the structure comparison tool can be used to compare an overlapping subset of structures and models.
This strategy requires that all the neighbours of the known structures are precomputed in all versus all fashion within a representative subset of structures.
As alluded to above, in a DNA curtain experiment the binding landscape for a given DNA molecule is limited to a subset of structure space centered about a linear DNA conformation at relatively low tension (∼0.1 1 pico-Newton) under a given set of experimental buffer conditions, typically in the absence of other DNA-binding proteins.
This projection allowed identification of subsets of structures in which these bins can often be found together.
Many of these have concentrated on the comparison of subsets of structures i.e. comparing polymorphs of a single compound, or the analysis of directed interactions such as hydrogen bonding.
