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Beilstein J. Org. Chem. 2014, 10, 1513–1523, doi:10.3762/bjoc.10.156
Graphical Abstract
Figure 1: Octyl α-D-mannoside (mannoside) and diaminopyrrolic tripodal receptor molecules. 2D and 3D represen...
Figure 2: Full titration curve of the receptor (a) and the correspondent percentage of protonation in each ge...
Figure 3: Diagram representing the population of all microstates at each number of titrable protons (n) prese...
Figure 4: Radius of gyration (Rg) histograms for the receptor in water at pH 1.0, 3.0, 6.0, 10.0 and in ACN. ...
Figure 5: Free energy profiles for the receptor at pH 1.0 (a), 6.0 (b), 10.0 (c) and ACN (d) using RMSD and Rg...
Figure 6: Schematic representation of the receptor arms positions. Pyrrolic nitrogen atoms positions relative...
Figure 7: Histogram of the hydrogen bonds between receptor and mannoside in ACN and water (at different proto...
Figure 8: Distance histograms between the center of mass of the last 4 atoms of the carbon chain of the manno...
Figure 9: Typical conformations in water and ACN. The selected conformations have 6 hydrogen bonds in ACN and...