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

The boundary element technique is implemented to solve for the electro static potential of macromolecules in an ionic solution. This techniqu e entails solving surface integral equations that are equivalent to th e Poisson and the poisson-Boltzmann equations governing the electrosta tic potential inside the macromolecules and in the solvent. A simple b ut robust method is described for discretizing the macromolecular surf aces in order to approximate the integral equations by linear algebrai c equations. Particular attention is paid to the interaction energy be tween two macromolecules, and an iterative procedure is devised to mak e the calculation more efficient. This iterative procedure is illustra ted in the electron transfer system of cytochrome c and cytochrome c p eroxidase.