Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions
نویسندگان
چکیده
منابع مشابه
On the Dielectric Boundary in Poisson-Boltzmann Calculations.
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...
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ژورنال
عنوان ژورنال: Journal of Theoretical and Computational Chemistry
سال: 2014
ISSN: 0219-6336,1793-6888
DOI: 10.1142/s0219633614400069