What is Molecular Graphics?

Mary Elizabeth
Mary Elizabeth

The term graphics refers to drawings or images that are created following rules of mathematics. Molecular refers to molecules and their components. Therefore, one meaning of molecular graphics (MG) is the study of molecules through visualization of the molecules themselves and their component parts. Molecular graphics also refers to the three-dimensional depictions of molecules that are made in order to examine them and understand their responses during reactions and interactions

Molecular graphics may be three-dimensional depictions of molecules made in order to examine and understand molecules.
Molecular graphics may be three-dimensional depictions of molecules made in order to examine and understand molecules.

Molecular graphics have certain advantages over physical models. Physical models can cause problems because the structure is obscured, there is a false impression of flexibility, superimposition is nearly impossible, or they are simply too cumbersome to work with. All of these problems can be overcome with computer graphics.

Molecular graphics is important in the design of pharmaceuticals.
Molecular graphics is important in the design of pharmaceuticals.

One key use of molecular graphics is in the study of proteins and nucleic acids. The Research Collaboratory for Structural Bioinformatics (RCSB) protein data bank (PDB), in which experimentally-determined information about the structures of nucleic acids, proteins, and complex assemblies are stored for general access. As of 27 April 2010, there were 64,932 structures in the database. The RCSB popularizes their function with an invitation to visitors to build 3D virus models at Rutgers University on Rutgers Day. The RCSB also sponsors protein modeling trials at regional Science Olympiads in the United States. The Worldwide Protein Data Bank (wwPDB) is the international organization to which groups like RCSB; PDBe, the European counterpart; and PDBj, the Japanese counterpart; belong.

Another area in which molecular graphics is extremely important is the design of pharmaceuticals. Molecular-graphics assisted drug design — also known as computer-assisted drug design (CADD), computer-assisted molecular design (CAMD), or structure-based drug design (SBDD) — is one of the key research interests of faculty involved in the Virginia Commonwealth University Medicinal Chemistry specialization in the Pharmaceutical Sciences graduate programs, for example.

Specialized software to create molecular graphics, called molecular design software, is available in a number of commercial packages. There are particular versions devoted to molecular-graphics based drug design, as well. In drug design, the feature of docking—the ability to connect a displayed molecule to a receptor—is one of the key attributes that distinguished the drug design software form other molecular design software.

Mary Elizabeth
Mary Elizabeth

Mary Elizabeth is passionate about reading, writing, and research, and has a penchant for correcting misinformation on the Internet. In addition to contributing articles to wiseGEEK about art, literature, and music, Mary Elizabeth is a teacher, composer, and author. She has a B.A. from the University of Chicago’s writing program and an M.A. from the University of Vermont, and she has written books, study guides, and teacher materials on language and literature, as well as music composition content for Sibelius Software.

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