The GB is an effective approach to calculate
charge-charge interactions in the
presence of continuum solvent:
|
(1) |
where
- dielectric constant of
the solvent (80), and
is a certain
smooth function which is assumed to depend only upon
atomic radii and interatomic distances . A fairly simple analytic
form of
has been proposed by Still and shown to describe electrostatic
interactions within small molecules quite well,
as compared to the solution of Poisson-Boltzmann equation and experiment.