The GB is an effective approach to calculate
charge-charge interactions
in the
presence of continuum solvent:
![$\displaystyle W_{ij} = \underbrace{ {1\over 2} \sum_{i\not= j} {{q_i q_j}\over{...
...\sum_{i,j} \frac {{q_i q_j}} {f^{gb}(r_{ij})} }_{\Delta W,~~ solvation~ energy}$](img2.png) |
(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.