06 Molecular Surface

• Problem with accessible surface: it has sharp cusps.
• Solution: the smooth molecular surface.
• M.S. = contact surface + re-entrant surface
  • C.S. = points of tangency between probe sphere and protein when probe sphere is only touching one atom
  • R.S. = solid angle of probe sphere when tangent to two protein atoms
• First proposed by Richards, but hard to calculate. First numeric calc. by Connelly. Later analytic calculation by Connelly.
• Analytic version is continuously differentiable.