Article citationsMore>>

Landau, L.D., Lifshitz, E.M. and Pitaevskii, L.P. (1984) Electrodynamics of Continuous Media. In: Landau, L.D. and Lifshitz, E.M., Eds., Course of Theoretical Physics, Vol. 8, 2nd Edition, Pergamon Press, Oxford, 34-85.

has been cited by the following article:

• TITLE: Moderated PEF from Transitioning between the Micro and Macroscopic Usage of Coulomb’s Law

  AUTHORS: Eve G. Zoebisch

  KEYWORDS: Dielectric, Electrostatic, Coulomb’s Law, Molecular Modeling, Force Field

  JOURNAL NAME: Computational Chemistry, Vol.3 No.1, January 16, 2015

  ABSTRACT: The dielectric constant in Coulomb’s Law, D, can quantify an empirical reduction of force. It can also quantify a reduction of electrostatic field as seen in classical electrostatic theory where the induced charge layer is assumed to be infinitely thin. The two approaches exemplify two traditions that have been used in parallel for decades. They produce Potential Energy Functions (PEFs) that differ by a factor of the permittivity, εr. The classical electrostatic theory result can be incorporated into force field models with an effective dielectric function, Deff, which spans the induced charge layer and accommodates both traditions. The Deff function increases the magnitude of local terms as compared with cumulative long distance terms. It is shown that the Deff function reduces distance dependence of the radial PEF within the induced charge layer and improves computational stability for some systems including substrate in dilute salt solution. End use applications include pharmaceutical development (e.g. protein calculations with docking), materials development, solvation energy calculations and QM/MM calculations.