Molecular surfaces from the promolecule: A comparison with Hartree-Fockab initio electron density surfaces

Abstract

Abstract A new molecular surface, the promolecule electron density isosurface arising from the superposition of spherical atomic electron density functions, is compared and contrasted with the Hartree–Fock ab initio electron density isosurface, the fused-sphere van der Waals (CPK) surface, and the smooth Connolly surface. From application to a number of small to medium-sized molecules, including several amino acids, the promolecule surface is shown to be very similar to the Hartree–Fock electron density isosurface but, in contrast, is trivial to calculate. The promolecule electron density surface constructed with a contracted hydrogen atom provides remarkably reliable, and consistent, estimates of ab initio surface areas (typically within 0.5%) and volumes (routinely overestimated by less than 4%). Differences between ab initio and promolecule surfaces are explored visually by mapping the deformation density on the promolecule surface. To highlight the usefulness of the promolecule surface, a promolecule 0.002 au isosurface of the small protein crambin is shown. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 933–942, 2000

Keywords

Affiliated Institutions

• University of New England AU

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