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Physical explanations of the calculated interaction behaviour are given.
The calculated interaction energy per hydrogen molecule is found to be −3.38 kcal/mol.
We rank putative substrates based on calculated interaction energy with a modeled near-attack conformation of the enzyme active site.
This idea is consistent with the relatively long distance between the two moieties, and is also supported by the calculated interaction energy ∆E between the lone pairs of the sulfur atom and the LUMO of the pyrimidone moiety.
The energy released during an excursion compares well to the calculated interaction energy of the piled-up dislocations.
With these data, richness of plants and visitors were calculated, interaction networks were constructed and the degree of specialization was calculated for each network.
Similar(19)
Calculated interactions were normalized by dividing them by the maximum number of edges in the corresponding undirected graph for each miRNA target set.
None of the calculated interactions between the DMARD groups and maximum dosages or the days of DMARD use reached statistical significance (Additional file 1).
In this study we propose to calculate "Interaction Indexes" to estimate the level of interactions according to the chemical structure.
Interactions between two monomer units in crystal packing could be separated and theoretically investigated to calculate interaction energy.
PyDPI is able to calculate interaction descriptors but only limited to chemical protein interaction feature.
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