Journal of Chemical Physics, Vol.106, No.21, 8681-8690, 1997
Optimization of Electrostatic Binding Free-Energy
An analytic result is derived that defines the charge distribution of the tightest-binding ligand given a receptor charge distribution and spherical geometries. Using the framework of continuum electrostatics, the optimal distribution is expressed as a set of multipoles determined by minimizing the electrostatic free energy of binding. Results for two simple receptor systems are presented to illustrate applications of the theory.