title: Boundary element solution of macromolecular electrostatics: interaction energy between two proteins.
abstract: 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 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.
authors.affiliation: National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892.
authors.forename: H X
authors.initials: HX
authors.lastname: Zhou
mesh_terms: D003574:Cytochrome c Group / Q000737:chemistry* / Q000378:metabolism; D003578:Cytochrome-c Peroxidase / Q000737:chemistry* / Q000378:metabolism; D004563:Electrochemistry; D008433:Mathematics; D008962:Models, Theoretical; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012997:Solvents
chemical_list: D003574:Cytochrome c Group; D011506:Proteins; D012997:Solvents; D003578:Cytochrome-c Peroxidase