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Moreover, novel methods should be capable of handling a broad range of molecular structural sizes and chemical natures, cognisant of the conformational and electrostatic bases of molecular recognition, and sufficiently accurate to enable contextually relevant biological inferences.
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The predictive model for adsorption affinity was based on two linear relationships derived by interpreting the experimental measurements with molecular structural parameters and compensation effect: ΔH° vs. dye size and ΔS° vs. ΔH°.
Hundreds of molecular structural moieties have been proposed as structural alerts.
Figure 1 Molecular structural moieties defined by the SMARTS in Table 1.
Identification of a potential reactive protein binding mechanism via a set of molecular structural features.
These textual labels are derived using specific algorithms from molecular structural formulae.
For examples complicated natural products are extremely difficult for diagnosis on the molecular structural basis.
Native structural size was determined by size exclusion chromatography (Superdex G75, GE Healthcare).
Many different types of structural representation can be used to compute inter-molecular structural similarities.
The data bring out the systematic changes in the interrelation between the structural α- and the Johari Goldstein β-relaxations with changes in molecular structure, molecular weight, tacticity and size (by nanoconfinement), and modifications by copolymerization, and crosslinking.
Although these tripeptidic BACE1 inhibitors contained some natural amino acid residues, they are expected to be useful as lead compounds for developing the next generation BACE1 inhibitors, due to their low molecular size and unique structural features compared with previously reported inhibitors.
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