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Water properties inside nanoscopic hydrophobic pocket studied by computer simulations
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Image of FIG. 1.
FIG. 1.

Simulated system: two hydrophobic walls and 1030 TIP4P water molecules.

Image of FIG. 2.
FIG. 2.

Water–flat wall interaction potential for four layers of pseudoatoms aligned at hcp grid (solid line) and four layers of modified particles aligned at grid (dashed line).

Image of FIG. 3.
FIG. 3.

Projection of structural properties at a two-dimensional plane. An average over toroidal volume is assigned to appropriate intersection on the plane.

Image of FIG. 4.
FIG. 4.

(A) Average water density and dipole moment orientations divided into eight main directions, projected on the plane. [(B) and (C)] Water densities and average dipole moments in “filled” and “empty” states, respectively. Color scale is in g/l. Position of the first layer of hydrophobic wall is marked by dots. Coordinates along the axis are renumbered in such a way that corresponds to the first layer of hydrophobic particles in flat regions of wall. These and all other similar plots were prepared with the XFARBE program (Ref. 69).

Image of FIG. 5.
FIG. 5.

—average potential energy (kcal/mol) of a single solvent molecule in the system. —potential energy (in kcal/mol) of interaction between wall and a single solvent molecule. —average energy (kcal/mol) per water-water interaction, including only nearest neighbors, being apart.

Image of FIG. 6.
FIG. 6.

Hydrogen bonding properties: average number of hydrogen bonds , average single HB energy (, in kcal/mol), and fractions of water molecules forming particular number (2, 3, and 4) of hydrogen bonds.

Image of FIG. 7.
FIG. 7.

Fraction of neighboring water molecules, being less than apart from the central molecule, that forms a hydrogen bond with it.

Image of FIG. 8.
FIG. 8.

A number of water molecules occupying the cavity (lower plot) and a representative bulk volume (upper plot) during a simulation. In the lower plot solid line denotes the average cavity occupancy and dashed line denotes the average occupancy observed in the bulk.

Image of FIG. 9.
FIG. 9.

Free energy profiles (in kcal/mol) for water inside the cavity (Wc), bulk water (Wb), Lennard-Jones fluid inside the cavity (Lc), and bulk LJ fluid (Lb). Energy values were shifted to have zero as a minimum in all cases. Vertical dashed line denotes average number of water molecules (13) confined in considered volume for water density .

Image of FIG. 10.
FIG. 10.

Average residence time and values of parameter. plots for three representative cases: bulk water, first hydration layer , and cavity with fitted KWW curves. Inset shows a log-log plot of the same values.


Generic image for table
Table I.

Force field parameters. (o): original united atom parameters for grid and (m): modified parameters for grid used in simulation. LJ potential form is .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Water properties inside nanoscopic hydrophobic pocket studied by computer simulations