Osculating sphere

Fig. 14.1 Scheme and plots illustrating the dependence of nanoscale-confinement parameters T and/on the radius 6 of the osculating sphere at the protein-water interface. First-order contacts with a polar or nonpolar patch on the protein surface are treated individually. Values were determined at equilibrium obtained by integrating Newton s equations of motion in an NPT ensemble with box size 103 nm3, starting with the PDB structure embedded in a pre-equilibrated cell of water molecules. The box size was calibrated so that the solvation shell extended at least 10 A from the protein surface at all times. Simulations were performed as described in Chap. 4... 

The electron distribution corresponding to the square of these orbitals is described by a lemniscate of Bernoulli. The angular parts of the orbitals themselves are describable by osculating spheres. 

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