Electrostatic isopotential maps for large biomolecules

Abstract

Abstract A new method for the calculation of electrostatic isopotential maps, based on completely transferable bond orbitals, is proposed. According to the simple form of the potential term the amount of computational work is proportional to the first power of the number of valence electrons. Slater‐type atomic orbitals are used to construct the bond orbitals, thus all integrals can be calculated explicitly. The subtilisin charge‐relay system is studied as an example. It is found, in agreement with the results of Beppu and Yomosa, that the two protons transfer in a stepwise manner.