Distance and exposure dependent effective dielectric function

: In an effort to develop a dielectric screening function for molecular dynamics simulations of biomolecules in implicit solvent, effective dielectric constants (Deff) for a large number of atom pairs in a typical globular protein are calculated by continuum electrostatics. Plots of Deff versus the intercharge distance are in general sigmoidal with the characteristics of the curve depending on the distance of the two charges from the dielectric boundary and, secondarily, on the extent to which the area surrounding each charge is occupied by solvent (the "exposure"). The Deff values were fitted to an empirical, analytical function of these parameters that reproduces the data reasonably well, although considerable scatter exists in the range of Deff from 30 to 80. In the system used for parameterization, the mean square

• Type: Journal
• Year: 2002
• Where: JCC
• Authors: Buddhadeb Mallik, Artëm Masunov, Themis Lazaridis
• Keywords: Dielectric, Dielectric Screening Function, JCC 2002, Typical Globular Protein