The Lorentz-Debye-Sack theory and dielectric screening of electrostatic effects in proteins and nucleic acids

Abstract

The chapter discusses the Lorentz–Debye–Sack (LDS) theory and dielectric screening of electrostatic effects in proteins and nucleic acids. Electrostatic forces and interactions constitute one of the main classes of physical effects that govern the structure, function and dynamics of proteins and nucleic acids. Because of this it is essential to provide a reliable and, if possible, easily construable characterization of electrostatic interactions in these systems that can be used to interpret the results of experiments and calculate properties that are electrostatically controlled. The chapter reviews LDS theory that allows a rigorous derivation of an expression for the radially dependent dielectric permittivity. It is shown how reaction field corrections are incorporated into the theory and finally formulas for calculating Born-like hydration energies are presented. Results that are obtained with this approach are briefly discussed. Then electrostatic screening and its relation to the radial dielectric permittivities is reviewed, and results of applying the theory to the calculation of equilibrium properties, and in using it to model solvent effects in molecular dynamics (MD) and Monte Carlo simulations are discussed.