Graphical analysis and visualization of three-dimensional properties of molecules and solids.

Jackson MD

Journal of chemical information and computer sciences

Feb 1, 1991

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Abstract

A simple approach is presented for visualizing three-dimensional properties of molecular and crystalline systems by using PC-based molecular drawing software. This allows a scientist with lower-cost PC-graphics capability to carry out analysis of data, such as wave functions and electron density, which would otherwise require a dedicated graphics workstation and expensive specialized software. In this approach, a data set [x,y,z,f1(x,y,z)] is transformed to a new set of data [x,y,z] for values of f1 meeting specified requirements. The function f1, which varies throughout a chemical system is difficult to visualize. However, a more manageable data set is obtained if the set of Cartesian coordinates corresponding to locations in the system where f1 has a specified value are used. This set of points can then be visualized and plotted with standard graphics software or PC-based molecular modeling programs. In addition, the use of PC-based molecular graphics permits one to superimpose the data describing molecular properties on drawings of the molecular geometry. The entire object can then be rotated to facilitate a clear analysis of the property of the molecule.