On the Dielectric Boundary in Poisson-Boltzmann Calculations.

ABSTRACT: In applying the Poisson-Boltzmann (PB) equation for calculating the electrostatic free energies of solute molecules, an open question is how to specify the boundary between the low-dielectric solute and the high-dielectric solvent. Two common specifications of the dielectric boundary, as the molecular surface (MS) or the van der Waals (vdW) surface of the solute, give very different results for the electrostatic free energy of the solute. With the same atomic radii, the solute is more solvent-exposed in the vdW specification. One way to resolve the difference is to use different sets of atomic radii for the two surfaces. The radii for the vdW surface would be larger in order to compensate for the higher solvent exposure. Here we show that radius re-parameterization required for bringing MS

SUBMITTER: Tjong H 

PROVIDER: S-EPMC3538373 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature