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 s pherical geometries. Using the framework of continuum electrostatics, the optimal distribution is expressed as a set of multipoles determine d by minimizing the electrostatic free energy of binding. Results for two simple receptor systems are presented to illustrate applications o f the theory. (C) 1997 American Institute of Physics.