University of Minnesota Supercomputing Institute

Images produced by Researches at the Supercomputing Institute Using DX

Contributors: Matt Challacombe and Eric Schwegler

This image shows a view of electrostatic potential iso-surfaces and a wireframe representation of the p53 tumor suppressor tetramerization monomer. Mutations in the p53 tumor suppressor are the most frequently observed genetic alterations in human cancer. The structure of the monomer's electrostatic potential has been rendered on an SGI workstation using iso-surfaces corresponding to -0.06 and +0.06 au. The electrostatic potential is widely implicated in molecular recognition, binding, and the enhanced diffusion of charged substrates.

These results have been obtained from first principles electronic structure calculations using linear scaling Hatree-Fock theory recently developed at the University of Minnesota. Involving 3836 basis functions, this calculation was performed in 3 cpu days on an IBM RS6000 model 590 workstation, and is the largest Gaussian-based ab initio calculation performed to date.

Contributor: Martha Mitchel

Contributor: Arkady Ten

Contributors: Florence Wu and Ben Liu