Computer molecular graphics

Protein surface structure and conformational dynamics are now much better understood. In the near future, we can expect extensive application of computer molecular graphics to better visualize and understand protein-surface interactions. 

New ways to represent structure data became available through molecular modeling by computer-based methods. The birth of interactive computer representation of molecular graphics was in the 196Ds. The first dynamic molecular pictures of small molecules were generated in 1964 by Lcvinthal in the Mathematics and Computation (MAC) project at the Electronic Systems Laboratoiy of the Massachusetts... 

Computer graphics has had a dramatic impact upon molecular modelling. It should always be remembered, however, that there is much more to molecular modelling than computer graphics. It is the interaction between molecular graphics and the imderlying theoretical methods that has enhanced the accessibility of molecular modelling methods and assisted the analysis and interpretation of such calculations. 

The reaction flow-charts of Part Two, and indeed all chemical formulae which appear in this book, were generated by computer. The program used for these drawings was ChemDraw adapted for the Macintosh personal computer by Mr. Stewart Rubenstein of these Laboratories from the molecular graphics computer program developed by our group at Harvard in the 1960 s (E. J. Corey and W. T. Wipke, Science, 1969,166, 178-192) and subsequently refined. 

This decade also saw the first major developments in molecular graphics. The first multiple-access computer was built at MIT (the so-called project MAC), which was a prototype for the development of modern computing. This device included a high-performance oscilloscope on which programs could draw vectors very rapidly and a closely coupled trackball with which the user could interact with the representation on the screen. Using this equipment, Levinthal and his team developed the first molecular graphics system, and his article in Scientific American [25] remains a classic in the field and laid the foundations for many of the features that characterize modern day molecular graphics systems. 

Molecular Graphics. The first contact many chemists have had with computer modeling is usually with computer graphic representations of chemicals. These pictures are providing much better insight as to the spatial relationships with and between molecules. CHEMLAB... 

Tapia, O., Paulino, M. and Stamato, F. M. L. G. Computer assisted simulations and molecular graphics methods in molecular design. 1.Theory and applications to enzyme active-site directed drug design,... 

Computer and molecular graphic system (See Chapter 5 in the nitrogen stream. 

Zauhar, R. J. (1995) SMART a solvent-accessible triangulated surface generator for molecular graphics and boundary element applications. J. Comput.-Aided Mol. Des. 9, 149-159. 

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