Computer graphics, molecular modeling application

We do not view the terms theoretical chemistry and computational chemistry as synonymous. Computational chemistry sometimes involves application of computerized algorithms from quantum theory, but computational chemistry is certainly more than quantum chemistry. In fact, in an industrial setting, the latter is a very small part of it. Molecular mechanics, molecular dynamics, computer graphics, molecular modeling, and computer-assisted molecular design are other important aspects of computational chemistry. In industry, a... 

Stone, J.E., Phillips, J.C., Freddolino, P.L., Hardy, D.J., Trabuco, L.G., Schulten, K. Accelerating molecular modeling applications with graphics processors. J. Comput. Chem. 2007, 28, 2618MD. 

High quality computer graphics is now widely available and is used as an aid in visualizing molecules, molecular processes, and intermolecular interactions. In some cases molecular graphics has replaced the building of physical (e. g., Dreid-ing) models but the potential applications are much greater. In order to visualize molecules they need to be constructed in a reliable manner and molecular mechanics is an ideal tool for doing so. 

Tollenaere et al.n0l) have emphasized that as conformational data based on computer technology accumulates, a strong need is felt to visualize the results of the analyses and to be able to manipulate structures in a more sophisticated way than is possible by use of conventional molecular models. Models of the ball and stick and space-filling kind are cumbersome, easily transformed, and do not lend themselves to superposition one upon the other. These problems may be solved by the use of computer graphics, and evidence of the application of this facility is increasingly apparent in the opioid field. 

Application of molecular modeling techniques to the biorational design of selective and environmentally safe crop protection chemicals is addressed. Sulfonylurea herbicides are used as an example to illustrate the kinds of biological information that can be known with modern technologies. An example of selective inhibitor design using computer graphics is presented. 

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