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Depth dependent dynamics in the hydration shell of a protein
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10.1063/1.3481089
/content/aip/journal/jcp/133/8/10.1063/1.3481089
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3481089
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Number of water molecules as a function of the depth index at 180 and 300 K for lysozyme and myoglobin. The straight lines are obtained from Eq. (2).

Image of FIG. 2.
FIG. 2.

Normalized number of water molecules initially residing in the vicinity of a residue as a function of time. Samples are for residues with different depth indices (CYS30: , ASN65: , and THR47: ) and in the bulk . The dashed lines represent the stretched exponential fits. increases from the top toward the bottom curves.

Image of FIG. 3.
FIG. 3.

Residence times of water molecules as a function of the depth index for lysozyme and myoglobin from fits to Eq. (3). The stretched exponents fluctuate around 0.5 at all depths and temperatures for both proteins. The limiting value in the bulk is represented by the dashed lines. Predictions from Eq. (5) (solid line) and from Bezrukov el al. (Ref. 24) (dot-dashed line) are also shown.

Image of FIG. 4.
FIG. 4.

correlation function for residues with different depth indices. The circles are for the buried residue (CYS30, ), the squares for the intermediate (ASN65, ), and the diamonds for the surface one (THR47, ). The straight lines represent the stretched exponential fits.

Image of FIG. 5.
FIG. 5.

Schematic representation of the hydration shell of a residue and the local polarization vector .

Image of FIG. 6.
FIG. 6.

Local water polarization correlation function as a function of time for different depth indices. The straight lines represent the stretched exponential fits. Symbols are the same as in Fig. 4. Triangles are for bulk water.

Image of FIG. 7.
FIG. 7.

Relaxation times of atoms and water molecules as a function of the depth index for lysozyme (circles) and myoglobin (squares). The straight lines indicate bulk water relaxation times.

Image of FIG. 8.
FIG. 8.

Stretched exponents of atoms and water molecules as a function of the depth index for lysozyme (circles) and myoglobin (squares). The straight lines indicate bulk water values.

Image of FIG. 9.
FIG. 9.

Normalized number of residue for which the hydration shell relaxation time is slower than that of bulk water. The dashed line represents a Boltzmann sigmoid fit yielding a midpoint value at 187 K. The inset represents the critical depth index as a function of temperature, and the line is a guide for the eyes.

Image of FIG. 10.
FIG. 10.

Temperature dependence of the (a) isobaric specific heat and (b) isothermal compressibility. The squares represent the experimental values at room temperature (Refs. 43 and 44).

Image of FIG. 11.
FIG. 11.

Temperature dependence of the shear viscosity . The square represents the experimental value at room temperature (Ref. 48). The plain line is the result of the power law fit at low temperatures and yields and . The dashed line is the Arrhenius behavior for high temperatures.

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/content/aip/journal/jcp/133/8/10.1063/1.3481089
2010-08-26
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Depth dependent dynamics in the hydration shell of a protein
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3481089
10.1063/1.3481089
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