1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study
Rent:
Rent this article for
USD
10.1063/1.4816521
/content/aip/journal/jcp/139/4/10.1063/1.4816521
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4816521

Figures

Image of FIG. 1.
FIG. 1.

Trehalose molecule. All carbons, oxygens, and hydroxyl hydrogens are labeled. The other hydrogen atoms are left off for clarity.

Image of FIG. 2.
FIG. 2.

Neopentane-neopentane potentials of mean force in water and aqueous trehalose mixture. The systems S0, S1, S2, S3, S4, and S5 are represented as black, red, green, blue, orange, and brown, respectively.

Image of FIG. 3.
FIG. 3.

Site-Site distribution functions involving neopentane central carbon atom and water oxygen atom. Different lines correspond to the same convention as in Fig. 2 .

Image of FIG. 4.
FIG. 4.

Site-Site distribution function between (a) water oxygen-water oxygen and (b) water oxygen-water hydrogen. Different lines correspond to the same convention as in Fig. 2 .

Image of FIG. 5.
FIG. 5.

Site-site radial distribution function between the trehalose oxygen (a) O6, (b) O1, and (c) O5 with the water oxygen atom. Different lines correspond to the same convention as in Fig. 2 .

Image of FIG. 6.
FIG. 6.

Site-site radial pair distribution function of neopentane with respect to the (a) O6 and (b) O5 of trehalose molecule. Different lines correspond to the same convention as in Fig. 2 .

Image of FIG. 7.
FIG. 7.

Preferential interaction parameter as a function of trehalose concentration. Different lines correspond to the same convention as in Fig. 2 .

Image of FIG. 8.
FIG. 8.

Diffusion coefficient of (a) water and (b) trehalose with respect to the trehalose concentration. Squares represent the simulated values and triangles represent the experimental value.

Tables

Generic image for table
Table I.

, , and % are the number of neopentane, trehalose, water molecules, and weight percentage of trehalose, respectively.

Generic image for table
Table II.

Association constant ( ) for neopentane in different systems.

Generic image for table
Table III.

Neopentane cluster sizes for the different systems. , , and δ are the average number of neopentane molecules, number of neopentane molecules in the first coordination shell and the fluctuation in , respectively.

Generic image for table
Table IV.

First shell coordination number (CN) for water (CN) and for trehalose (CN) around a neopentane molecule. The numbers presented in the parentheses are described in the text.

Generic image for table
Table V.

First shell water-water hydrogen bonding coordination number for the all the systems.

Generic image for table
Table VI.

Number of first shell water molecules around different trehalose oxygen atoms.

Generic image for table
Table VII.

Averaged number of water-trehalose per trehalose hydrogen bonds for different systems.

Generic image for table
Table VIII.

HB and HB represent average number of water-water and trehalose-trehalose hydrogen bonds, respectively. represents diffusion coefficient of neopentane.

Loading

Article metrics loading...

/content/aip/journal/jcp/139/4/10.1063/1.4816521
2013-07-30
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The influence of trehalose on hydrophobic interactions of small nonpolar solute: A molecular dynamics simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4816521
10.1063/1.4816521
SEARCH_EXPAND_ITEM