Computational chemistry requires strong visualization solutions. Large biomolecules, typically enzymes composed of protein chains, are incredibly complex and difficult to characterize. Insight on the structure and function of these molecules has lead to important breakthroughs in the understanding of biological processes and the treatment of disease. One of the first steps in characterizing these proteins involves determining the three-dimensional structure of the molecule using x-ray crystallography. The display of the x-ray data in stereo 3D is an important step in elucidating the spatial relationship between what can be in excess of 10,000 atoms in a given molecule. It is critically important for the crystallographer to visualize the precise location of the molecular constituents in three dimensions in order to accurately determine the structure and subsequently, the function of the molecule.

Once the structure and function is known, it is can be possible to design other chemicals that will interact with the subject molecule in some desirable way. For example, a specific metabolic protein found in a harmful bacteria could be characterized and a drug designed to inhibit that particular metabolic path. The goal would be to eliminate the bacteria through use of the new drug. Here again, stereo 3D can play a critical role in allowing the drug designer to visualize the spatial interaction between the new drug and the target molecule.

Related Partners

• Molecular Modeling Software
• https://florafox.com/ca/quebec

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