ABSTRACT
The topic of this chapter is the solution of a simple and well-defined
model problem, namely, the molecular electrostatics problem for
one or more molecules immersed in a homogeneous dielectric
medium characterized by a dielectric constant, ε. The interface
between the atomistic region (the solute) and the continuum
solvent is defined by a molecule-shaped cavity such as the ones
depicted in Figs. 11.1(a) and 11.1(b). In practice, this cavity is
often constructed from atom-centered spheres, although more
Figure 11.1 (a) Pictorial depiction of a cavity, constructed from atomcentered spheres, that defines the interface between the atomistic region
and the continuum. (b) Triangular tessellation of the atom-centered spheres
that define the surface of the protein 3U7T (crambin). (c) Cavity surface for a
segment of double-stranded DNA, discretized with atom-centered Lebedev
grids. Panel (b) is reprinted from Ref. [25]; copyright 2002 John Wiley and
Sons.
