Computer graphical methods

Levitt, D. G., Banaszak, L. J. (1992) POCKET a computer graphics method for identifying and displaying protein cavities and their surrounding amino acids. J Mol Graph 10, 229-234. 

Visual, Computer Graphics Methods for Similarity Assessment by Inspection... 

Peachey. L. D., and Heath. J. P. (1988). Reconstruction from stereo and multiple tilt electron microscope images of thick sections of embedded biological specimens using computer graphic methods. 7. Microsc. Oxford) 153, 193-204. 

Graphical methods for the determination of the required number of theoretical stages discussed so far, are easy to use and are of practical importance for first approximations for separation processes of binary mixtures, or for systems with inert carrier mixtures and a single component to be transferred. If several components are transferred between the phases in contact, the number of separation stages can only be calculated with the aid of a computer graphical methods can only be partially applied. 

Another up-coming Held in conformation-activity studies is the application of computer graphical methods such as the Merdc Molecular Modeling System... 

A particularly advantageous feature of computer graphical methods is the chance of three-dimensional superposition of two molecules for structural comparison. For example, Freidinger et al. identified a close conformational similarity between type-II P-tums and segments in which the residues i + 1 and i + 2 were replaced... 

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. 

Thermodynamic properties such as heats of reaction and heats of formation can be computed mote rehably by ab initio theory than by semiempirical MO methods (55). However, the Hterature of the method appropriate to the study should be carefully checked before a technique is selected. Finally, the role of computer graphics in evaluating quantum mechanical properties should not be overlooked. As seen in Figures 2—6, significant information can be conveyed with stick models or various surfaces with charge properties mapped onto them. Additionally, information about orbitals, such as the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), which ate important sites of reactivity in electrophilic and nucleophilic reactions, can be plotted readily. Figure 7 shows representations of the HOMO and LUMO, respectively, for the antiulcer dmg Zantac. 

The graphics capabiUties of the CAD/CAM environment offer a number of opportunities for data manipulation, pattern recognition, and image creation. The direct appHcation of computer graphics to the automation of graphic solution techniques, such as a McCabe-Thiele binary distillation method, or to the preparation of data plots are obvious examples. Graphic simulation has been appHed to the optimisation of chemical process systems as a technique for energy analysis (84). 

This equation relates the (instantaneous) copolymer composition with the monomer feed of M and M2. Values for and are usually determined by graphical methods (9,10). Today, with the prevalence of powerful desktop computers, numerical minimisa tion methods are often used (11—14). 

Note that use of the Lee-Kesler fit [Eq. (2-78)] would give a slightly more accurate answer than the graphical method, and this fit is used for any computer applications. 

For the first time through a liqmd-liquid extrac tion problem, the right-triangular graphical method may be preferred because it is completely rigorous for a ternary system and reasonably easy to understand. However, the shortcut methods with the Bancroft coordinates and the Kremser equations become valuable time-savers for repetitive calculations and for data reduction from experimental runs. The calculation of pseudo inlet compositions and the use of the McCabe-Thiele type of stage calculations lend themselves readily to programmable calculator or computer routines with a simple correlation of equilibrium data. 

---