Sentence examples for the docking term from inspiring English sources

None of these structures have violations in the docking term, although they do have other inadequacies.

The 50 structures vary in the residual energy in the docking term, from 0.017 to 0.175 kcal/mol; 46 of the 50 calculated structures had no violations in the docking term (the other four structures had a single violation).

Many of these limitations (including stereochemical quality) reflect sources of imprecision external to the docking term: a control calculation sharing the plainQ simulation parameters but lacking the docking potential gave similar energies and Ramachandran statistics.

Each of these molecules was represented by up to 10 different conformations, generating a final library of 4316 high-energy state compounds for docking, termed the SUG-HEI library.

The usage of the docking motifs in terms of sequence can be different in human and HIV proteins, and this could best be observed by constructing sequence logos from the motif hits on human (Figure 2) and HIV (Figure 3) proteins known to be phosphorylated by ERK1/2.

The predicted activities of HPI and MSI were 6.042 and 6.001 based on the G-QSAR model and thus, are in absolute concurrence with the docking results in terms of high binding affinity with the tubulin assembly having similar mode of action as that of colchicine but with much higher biological activity than the most active compound of the congeneric series taken for this study.

It is also important to note that subtle changes in side-chain orientation of active site residues yielded significant changes in the docking results, both in terms of enrichment and also in the observed binding poses of compounds.

During the docking procedure an internal energy term is calculated by GOLD for each docked ligand pose, which is a component of the scoring function used to rank the pose.

Although this stage of the protocol reintroduced the intermolecular steric interaction and consistently minimized the docking potentials, the intermolecular NOE term was never completely satisfied.

During this time, all terms of the docking potential were greatly satisfied: the intermolecular NOE target function usually dropped below 1 kcal/mol (recall, this term is scaled 20-fold to the intraprotein NOE term).

Instead, the terms of the docking potentials equilibrate over the configuration space of the side chains.