Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Chemical structure of octa-acid deep-cavity cavitand host. The host possesses three rows of aromatic rings that build up the concave binding pocket. The mouth of the cavitand at the top of this structure is rimmed with four carboxylic acid coating groups that are presumed to be fully deprotonated at pH 7. The foot of the cavitand posses four carboxylic acid coating groups with only two presumed to be deprotonated at pH 7.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques: Binding Assay

Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Side and top views of an empty and adamantane occupied octa-acid cavitand. The cavitand is depicted as a wire frame structure encased within a transparent solvent-excluded volume, while the adamantane guest is drawn as the solid CPK structure. The C4 axis indicated in the top left figure is the cylindrical axis that passes through OA's hydrophobic pocket that displays 4-fold rotational symmetry.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques:

Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Potential-of-mean force for pulling the center-of-mass of adamantane from the cavitand interior into bulk water along the C4 axis. The total PMF is represented by a solid black line, and is decomposed into direct adamantane/cavitand interactions (dotted red line) and indirect solvent-mediated interactions (long dashed blue line). The figure above the graph illustrates the positions of the bottom of the pocket located at the center-of-mass of the lower ring of aromatic groups (z = 0 Å), the minimum of the potential-of-mean force between adamantane and the cavitand (z = 5.5 Å), and the top of the cavitand (z = 8.75 Å). The error bars for the potential-of-mean force computed using bootstrap analysis46 are comparable to the plot line thickness used.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques:

Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Two-dimensional methane concentration distribution averaged about the C4 axis of cavitand. The methane concentration scale shown on right-hand side of the figure has been normalized by the bulk methane concentration. Yellow indicates the positions of greatest methane adsorption, while black indicates no adsorption. An outline of the cylindrically averaged cavitand structure is overlaid in white.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques: Concentration Assay, Adsorption

Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Potentials-of-mean force for pulling a series of LJ guests from the cavitand interior into bulk water along the C4 axis. The PMFs for different sized guests are identified in the figure legend. Guest diameters range from 3 Å to 8.5 Å in 0.5 Å increments, with results for guests well-depth of 0.5 kcal/mol, 1.0 kcal/mol, and 1.5 kcal/mol reported in (a), (b), and (c). The potential-of-mean force for adamantane is superimposed over the results in (c). The error bars for the potentials-of-mean force computed using bootstrap analysis46 are comparable to the plot line thickness used.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques:

Journal: The Journal of Chemical Physics

Article Title: Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands

doi: 10.1063/1.4844215

Figure Lengend Snippet: Average number of water molecules present inside the cavitand pocket as a function of guest separation. The solid blue, long-dashed red, and dotted green lines indicate results for LJ guest diameters of 3.5 Å, 6 Å, and 8.5 Å, respectively. The LJ well-depth of each of these guests was 1.5 kcal/mol.

Article Snippet: Biomimetic deep-cavity cavitand hosts possess unique recognition and encapsulation properties that make them capable of selectively binding a range of non-polar guests within their hydrophobic pocket.

Techniques: