Wrapping as a Marker of Local De-wetting Propensity

In order to assess the local mobility of water molecules in the hydration shell, the local mean residence time, r , of hydrating molecules around residue i is defined with respect to a microenvironment in the form of a spherical domain D(i) of 6 A radius ( width of three water layers [12]) centered at the a-carbon of residue i (Fig. 4.1a). The computations are performed for a range of radii (see below). The residence time is obtained as follows  

4 Wrapping Deficiencies and De-wetting Patterns in Soluble Proteins 

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