Pairwise descreening

G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Parameterized models of aqueous free energies of solvation based on pairwise descreening of solute atomic charges from a dielectric medium, J. Phys. Chem. 100 19824 (1996) erratum to be published. 

Gp is taken as equal to the Still expression (17.94), except that the 4 in the exponential is replaced by 4.2 when the two atoms i and j are C and H. The Born radii are calculated using Still s procedure or a faster procedure called pairwise descreening (PD) that is an approximation to Still s procedure [Hawkins et al., J. Phys. Chem., 100, 19824 (1996)]. 

An alternative to the GB, COSMO, and Poisson electrostatic calculations is to model the solution to the Poisson equation in terms of pair potentials between solute atoms this procedure is based on the physical picture that the solvent screens the intra-solute Coulombic interactions of the solute, except for the critical descreening of one part of the solute from the solvent by another part of this solute. This descreening can be modeled in an average way to a certain level of accuracy by pairwise functions of atomic positions.18, M 65 One can obtain quite accurate solvation energies in this way, and it has recently been shown that this algorithm provides a satisfactory alternative to more expensive explicit-solvent simulations even for the demanding cases of 10-base-pair duplexes of DNA and RNA in water.66... 

G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Pairwise solute descreening of solute... 

Hawkins GD, Cramer CJ, Truhlar DG (1995) Pairwise solute descreening of solute charges from a dielectric medium. Chem Phys Lett 246 122-129... 

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