Molecular Surface

-Is smooth

-Is not smooth or continuously differentiable

-To calculate molecular surface:

• Roll probe (usually sphere of radius = 1.4 angstroms to represent water molecule) over the protein
• Molecular Surface = Contact + Reentrant
  • Contact Surface: points where the probe is tangent to only one atom of the protein
  • Reentrant Surface: outline of probe sphere where probe touches two atoms simultaneously
• Ratio of contact surface to reentrant surface gives measure of the protein's roughness

-Molecular surface converges as the area of the probe increases

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