An ab-initio computational method to determine dielectric properties of biological materials

Abstract

Frequency dependent dielectric properties are important for understanding the structure and dynamics of biological materials. These properties can be used to study underlying biological processes such as changes in the concentration of biological materials, and the formation of chemical species. Computer simulations can be used to determine dielectric properties and atomic details inaccessible via experimental methods. In this paper, a unified theory utilizing molecular dynamics and density functional theory is presented that is able to determine the frequency dependent dielectric properties of biological materials in an aqueous solution from their molecular structure alone. The proposed method, which uses reaction field approximations, does not require a prior knowledge of the static dielectric constant of the material. The dielectric properties obtained from our method agree well with experimental values presented in the literature.