BOUNDARY-ELEMENT SOLUTION OF MACROMOLECULAR ELECTROSTATICS - INTERACTION ENERGY BETWEEN 2 PROTEINS

The boundary element technique is implemented to solve for the electrostatic potential of macromolecules in an ionic solution. This technique entails solving surface integral equations that are equivalent to the Poisson and the poisson-Boltzmann equations governing the electrostatic potential inside the macromolecules and in the solvent. A simple but robust method is described for discretizing the macromolecular surfaces in order to approximate the integral equations by linear algebraic equations. Particular attention is paid to the interaction energy between two macromolecules, and an iterative procedure is devised to make the calculation more efficient. This iterative procedure is illustrated in the electron transfer system of cytochrome c and cytochrome c peroxidase.