Molecular Modeling Software Manufacturers Improve Functionality

Imagine this scenario. You sit at your computer to study the structure of a crucial protein--one that you've painstakingly cloned, produced in a protein-expression system, and purified after many hours in the laboratory. The crystallography laboratory that you collaborate with produced crystals of your protein weeks ago. They collected X-ray diffraction data and plugged it into their workstation-based molecular-modeling system, coming up with a three-dimensional structure of your protein showin

Holly Ahern
Mar 19, 1995

Imagine this scenario. You sit at your computer to study the structure of a crucial protein--one that you've painstakingly cloned, produced in a protein-expression system, and purified after many hours in the laboratory. The crystallography laboratory that you collaborate with produced crystals of your protein weeks ago. They collected X-ray diffraction data and plugged it into their workstation-based molecular-modeling system, coming up with a three-dimensional structure of your protein showing where the component amino acids were located and how they associated with a metallic cofactor at the protein's center.

On your computer screen, you rotate the structure that they sent to you on a disk, viewing it from several angles. You consider how it might interact with other molecules. After you have viewed the model in several different ways, a potential binding site suddenly becomes apparent. A possible mechanism for the protein's function pops into your head, and you can't...

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