Trehalose molecule. All carbons, oxygens, and hydroxyl hydrogens are labeled. The other hydrogen atoms are left off for clarity.
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.
Site-Site distribution functions involving neopentane central carbon atom and water oxygen atom. Different lines correspond to the same convention as in Fig. 2 .
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 .
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 .
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 .
Preferential interaction parameter as a function of trehalose concentration. Different lines correspond to the same convention as in Fig. 2 .
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.
N neo , N tre , N wat, and w tre % are the number of neopentane, trehalose, water molecules, and weight percentage of trehalose, respectively.
Association constant (K a ) for neopentane in different systems.
Neopentane cluster sizes for the different systems. n 0, n, and δ are the average number of neopentane molecules, number of neopentane molecules in the first coordination shell and the fluctuation in n 0, respectively.
First shell coordination number (CN) for water (CN water ) and for trehalose (CN trehalose ) around a neopentane molecule. The numbers presented in the parentheses are described in the text.
First shell water-water hydrogen bonding coordination number for the all the systems.
Number of first shell water molecules around different trehalose oxygen atoms.
Averaged number of water-trehalose per trehalose hydrogen bonds for different systems.
HB w − w and HB tre − tre represent average number of water-water and trehalose-trehalose hydrogen bonds, respectively. D NP represents diffusion coefficient of neopentane.
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