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Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution
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10.1063/1.3496997
/content/aip/journal/jcp/133/15/10.1063/1.3496997
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/15/10.1063/1.3496997

Figures

Image of FIG. 1.
FIG. 1.

The molecules modeled in the present study: (a) indole, (c) para-methyl-phenol, (b) -glucopyranose, and (d) -glucopyranose. Both glucose molecules are shown with their primary alcohol groups in the gt conformation (Ref. 16).

Image of FIG. 2.
FIG. 2.

Definition of the reaction coordinates.

Image of FIG. 3.
FIG. 3.

Potentials of mean force as function of center-of-mass separation for -glucopyranose-indole (solid black), -glucopyranose-indole (dashed black), -glucopyranose-para-methyl-phenol (solid gray), and -glucopyranose-para-methyl-phenol (dashed gray).

Image of FIG. 4.
FIG. 4.

Free energy surfaces for glucose-aromatic systems: -glucopyranose-indole (a), -glucopyranose-indole (b), -glucopyranose-para-methyl-phenol (c), and -glucopyranose-para-methyl-phenol (d). Energies are given as a function of separation and , for two values of ; (left) for which the glucose is tilted with respect to the aromatic molecule, and (right) which corresponds to a planar arrangement (see Fig. 2 and text).

Image of FIG. 5.
FIG. 5.

Free energy surfaces for glucose-aromatic systems: -glucopyranose-indole (a), -glucopyranose-indole (b), -glucopyranose-para-methyl-phenol (c), and -glucopyranose-para-methyl-phenol (d). Energy contours are in kJ/mol.

Image of FIG. 6.
FIG. 6.

Contour plots of the free energy landscape for -glucopyranose interacting with indole, for two different values of , 0.42 and 0.62 nm, along with illustrations of the relative orientations represented by three specific points, indicated on the plots by the corresponding letters. All energy contours are in kJ/mol.

Tables

Generic image for table
Table I.

Standard free energies of binding, calculated using different values for the cutoff for the bound region, . The first value is calculated using Eq. (4) and the approximation described in the previous section. The second value is calculated using Eq. (3) assuming spherical symmetry. are the well depths of the one dimensional pmfs in Fig. 3. All values are given in kJ/mol.

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/content/aip/journal/jcp/133/15/10.1063/1.3496997
2010-10-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Free energy surfaces for the interaction of D-glucose with planar aromatic groups in aqueous solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/15/10.1063/1.3496997
10.1063/1.3496997
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