REDUCING THE ERROR DUE TO THE UNCERTAINTY IN THE BORN RADIUS IN CONTINUUM DIELECTRIC CALCULATIONS

A method to improve the accuracy of continuum dielectric calculations using volume or surface element methods is proposed. It involves the inclusion of explicit solvent molecules near the solute, obtained from a molecular dynamics or Monte Carlo simulation, into the low-dielectric region. This extends the dielectric boundary from a surface determined by the effective Born radii of the solute atoms to a Surface determined by the radii of the solvent atoms, thus eliminating the need to calibrate the effective Born radii for the different types of solute atoms. Since the dielectric interface is now further away from the solute atoms, the error associated with the uncertainty in the dielectric interface (i.e., uncertainty in the effective Born radii of atoms at the interface) on the calculated electrostatic potential can be reduced.