Generation by Computer

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. 

If the records are generated by computer and retained in computerized form, a means needs to be provided for the results to be authenticated. 

Blast effects can be represented by a number of blast models. Generally, blast effects from vapor cloud explosions are directional. Such effects, however, cannot be modeled without conducting detailed numerical simulations of phenomena. If simplifying assumptions are made, that is, the idealized, symmetrical representation of blast effects, the computational burden is eased. An idealized gas-explosion blast model was generated by computation results are represented in Figure 4.24. Steady flame-speed gas explosions were numerically simulated with the BLAST-code (Van den Berg 1980), and their blast effects were calculated. 

FIGURE 8.2 Example of a flowsheet generated by computer-aided process synthesis, as would be seen on the screen of a computer terminal. The column on the left side of the figure shows options available in the particular design program being run. Courtesy, Peter Piela, Carnegie-Mel Ion University. 

A theoretical investigation of the use of NMR lineshape second moments in determining elastomer chain configurations has been undertaken. Monte Carlo chains have been generated by computer using a modified rotational isomeric state (RIS) theory in which parameters have been included which simulate bulk uniaxial deformation. The behavior of the model for a hypothetical poly(methylene) system and for a real poly(p-fluorostyrene) system has been examined. Excluded volume effects are described. Initial experimental approaches are discussed. 

TrEMBL (http //www.expasy.org/sprot), database of the European Bioinformatics Institute, translated EMBL. Generated by computer translation of genetic information from the EMBL database. Automatically annotated. 

The ability of some fluorescent dyes to bind DNA quantitatively is exploited in flow cytometry to determine the DNA content of a cell. Dyes such as propidium iodide that bind double-stranded DNA stoichiometrically can be used for the purpose. The intensity of red fluorescence is directly related to the amount of DNA bound by propidium iodide. By comparing the fluorescence intensity of the test specimen and, in turn, its DNA content to the fluorescence intensity of specimens containing normal diploid amounts of DNA, a DNA histogram can be generated. By computing a DNA index, which is the ratio of DNA content of a test specimen to the DNA content of a specimen containing a normal diploid population, information related to the presence of an aneuploid tumor population can be obtained. The DNA index of 1 would imply that the DNA in the test specimen is from a normal diploid population (2N DNA), whereas the DNA index of an aneuploid population will be greater or less than 1. Thus, the DNA index of a tetraploid (4N DNA) would be 2. 

FIG U RE 2.25 Stereo views of the complexes between (a) TAG and iV-acetyl-D-phenylgly cine or (c) iV-acetyl-L-phenylglycine, generated by computer modeling, (b) Exploded view of the complex between TAG and N-acetyl-phenylglycine (unspecified stereochemistry at the ligand). The primary amino group of TAG is converted to a ureido function to model the TAG CSP. 

Fig. 15.24 RADDAR a nearly infinite number of chemical structures can be generated by computationally enumerating combinatorial library proposals. Cherry picking of interesting candidates (proposed structures) based on defined computational algorithms allows the chemist to synthesize the relevant subsets of theoretically accessible molecules.

Figure 4.10 E-pH diagram for Zn/S system. Soluble Zn species = 10 M. Soluble S species = 10 M. Soluble species and most solids are hydrated. No agents producing complexes or insoluble compounds are present other than HOH, OH , and S . Generated by computer.

In the next chapter, we present the results of tests carried out with the relaxation functions described here. Simulated spectra generated by computer as well as actual experimental spectra are used in the tests. 

Figure 28. Plausible structure of reconstituted Mb-cytocyhrome c complex. Green protein is the reconstituted Mb. Blue molecule represents the artificially created hemin as a prosthetic group. Pink protein is cytochrome c and red molecule is heme c in cytochrome c. The structure was generated by computer simulation.

The above cited numbers are all readily accessible for Figure 6.11 because it is generated by computer. Most real chromatograms do not, however, reveal m they yield only p. Which of the p observed peaks are singlets is rarely clear, so s is also not known. 

The theoretical work to be discussed here has been initiated with the aim of providing support to fundamental studies of zeolite synthesis. Central to our discussion is the question whether a synthesis approach for new zeolites can be developed on the basis of guidelines generated by computational design. 

All tables are generated by computer from programs based on The 1976 IFCt Formulation for Industrial Use A Formulation of the Thermodynamic Properties of Ordinary Water Substance, as published in the ASME Steam Tables, 4th ed., App. I, pp. 11-29, The Am. Soc. Mech. Engrs., New York, 1979. 

In this section we present in some detailed form the statistical correlation between the values of a property in a chain of successive values generated by computer simulation. Two concepts are used, the statistical correlation and the statistical inefficiency. Although these two concepts are related they are obtained by using different... 

Histology may be reported in descriptive terms, evaluated by a semi-quantitative methods, or by computer-assisted histomorphometric methods. This information then can be used for quantitative statistical analysis. For the very specific add-on methods of in situ hybridization and gene expression, a description of the observed changes is generally appropriate together with quantitative data generated by computer-assisted analysis of gene expression profiles. 

The design must ensure that records generated by computer systems conform to their specified content. Records covering computer inputs, outputs, and data must be accurate. The computer system should also include built-in checks of the correctness of data that are entered and processed. Manual entry of critical data should be subjected to a confirmation check within the design that may be either manual or automatic. 

More than 1.2 million hexagram sequences were randomly generated by computer (all sequences having the property possessed by the King Wen sequence that every second hexagram is either the inverse or the complement of its predecessor). Of these 1.2 million Wen-like sequences, 805 were found to have the properties of a three to one ratio of even to odd transitions, no transitions of value five, and the type of closure described previously. Such sequences were found to be very rare, occurring in only. 07 cases or approximately one in every 1,769 of the Wen-like sequences. 

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