Convexity and Stiffness in Energy Functions for Electrostatic Simulations.
| Autor: | Pujos JS; Laboratoire PCT, Gulliver CNRS-ESPCI UMR 7083 , 10 rue Vauquelin, 75231 Paris Cedex 05, France., Maggs AC; Laboratoire PCT, Gulliver CNRS-ESPCI UMR 7083 , 10 rue Vauquelin, 75231 Paris Cedex 05, France. |
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| Jazyk: | angličtina |
| Zdroj: | Journal of chemical theory and computation [J Chem Theory Comput] 2015 Apr 14; Vol. 11 (4), pp. 1419-27. |
| DOI: | 10.1021/acs.jctc.5b00023 |
| Abstrakt: | We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true fluctuations of electrolytes and thus the one-loop correction to mean field theory-including the Debye-Hückel correction to the free energy of ionic solutions. We also compare the functionals for use in numerical optimization of a mean field model of a charged polymer and show that different functionals have very different stiffnesses leading to substantial differences in accuracy and speed. |
| Databáze: | MEDLINE |
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