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Also, 12a showed low conformation entropy score (1.40).
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As Table 2 shows, the lowest conformation energy identified by B RDEE is >1 kcal/mol lower than the lowest conformation energy identified by traditional DEE.
Second, the bent-closed (low-affinity) conformation displays very low binding in other assays [5], [6], [7], so this conformation might not have been sampled substantively in our experiments.
We found that oxygen derivative favors lowest energy planar conformation, low energy gaps and high ground to excited state dipole differences.
A low energy conformation corresponds to a high fitness score.
2Li et al. used "CONFORT" in SYBYL to generate one low energy conformation per ligand for the study.
Based on the original work of Ballester and Richards [20], only one low energy conformation per molecule was used.
Here we present the structure of the kinase domain of WNK1 at 1.8 Å resolution, solved in a low activity conformation.
Ab initio calculations effectively explain the strong binding of the (S -IZD due to the preorganized binding of the IZD in itS -IZDenergy conformation.
Thus one cycle of MOLS calculations leads to one low energy conformation.
The set of most probable values for the angles defines the low energy conformation of the peptide.
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