Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulin

Abstract

Detailed, ab initio quality electron density calculations are reported for the elements of the tertiary structure of bovine insulin, a protein containing 773 atoms in 51 residues. The high resolution 3D images of the molecular body and tertiary structure elements of insulin are computed using the new Molecular Electron Density Lego Assembler (MEDLA) method. The high, intermediate, and low electron density images show detailed, intricate shape features not revealed before. The MEDLA technique serves as a computational microscope for chemical, biochemical, pharmaceutical, and drug design applications.