Dielectric response of concentrated NaCl aqueous solutions: Molecular dynamics simulations

Alexander Yu. Zasetsky, Igor M. Svishchev
2001 Journal of Chemical Physics  
Ewald artifacts in computer simulations of ionic solvation and ion-ion interaction: A continuum electrostatics study In this paper we are investigating the effect of the dielectric environment on atomic Born radii used in generalized Born ͑GB͒ methods. Motivated by the Kirkwood expression for the reaction field of a single off-center charge in a spherical cavity, we are proposing extended formalisms for the calculation of Born radii as a function of external and internal dielectric constants.
more » ... demonstrate that reaction field energies calculated from environmentally dependent Born radii lead to much improved agreement with Poisson-Boltzmann solutions for low dielectric external environments, such as biological membranes or organic solvent, compared to previous methods where the calculation of Born radii does not depend on the environment. We also examine how this new approach can be applied for the calculation of transfer free energies from vacuum to a given external dielectric for a system with an internal dielectric larger than one. This has not been possible with standard GB theory but is relevant when scoring minimized or average structures with implicit solvent.
doi:10.1063/1.1381055 fatcat:4oymx6zwunhtrmn3jwdplmvsru