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

AS Mitchell, Mark Spackman

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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 nb 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. (C) 2000 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)933-942
Number of pages10
JournalJournal of Computational Chemistry
Issue number11
Publication statusPublished - Aug 2000
Externally publishedYes

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