Computational rational

Venhorst J, ter Laak AM, Commandeur JN, et al. Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities. J Med Chem 2003 46 74—86. 

Fig. 2.8 Computational rationalization of the O/N-selectivity in l-proline-catalyzed a-oxidation of aldehydes by nitrosobenzene.

It is clear from the above that unlike in AFRC (1993), calculation of the protein requirement for maintenance is not possible unless the DM intake and predicted microbial protein synthesis in the rumen are known. In practice, most commercial dairy cow diets will result in a DMTP ranging from 1000 g/day to 1200 g/day, and a reasonable mid-point of 1100 g/day may be used if a computer rationing program is not available. The MP requirement for pregnancy, milk and body weight change in FiM are the same as that proposed by AFRC (1993). An example of a metabolisable protein requirement calculated according to FiM is provided in Box 16.7. 

Balcells D, Maseras F, Ujaque G (2(X)5) Computational rationalization of the depoidence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. J Am Chem Soc 127 3624-3634... 

The basic equations of ZINDO/1 are the same as those m IXDO, except I orL i y. In stead of usiri g th e electron egativity in INDO, ZlNDO/l uses th e ion i,ration potential for computing Llj,... 

A, J S Mason and I M McLay 1997. Similarity Measures for Rational Set Selection and Analysis lombinatorial Libraries The Diverse Property-Derived (DPD) Approach. Journal of Chemical irtnation and Computer Science 37 599-614. 

Industrial scale polymer forming operations are usually based on the combination of various types of individual processes. Therefore in the computer-aided design of these operations a section-by-section approach can be adopted, in which each section of a larger process is modelled separately. An important requirement in this approach is the imposition of realistic boundary conditions at the limits of the sub-sections of a complicated process. The division of a complex operation into simpler sections should therefore be based on a systematic procedure that can provide the necessary boundary conditions at the limits of its sub-processes. A rational method for the identification of the subprocesses of common types of polymer forming operations is described by Tadmor and Gogos (1979). 

One class of Al-based computational chemistry programs are de novo programs. These programs generally try to efficiently automate tedious tasks by using some rational criteria to guide a trial-and-error process. For example. 

L. Balbes, Guide to Rational (Computer-aided) Drug De.dgn is online at http // www.ccl.net/cca/documents/drug.design.shtml... 

Rational Drug Design A. Parrill, M. R. Reddy, Eds., Oxford, Oxford (1999). A. P. Johnson, S. M. Green, Encycl. Comput. Chem. 1, 650 (1998). 

Davidsou-Fletcher-Powell (DFP) a geometry optimization algorithm De Novo algorithms algorithms that apply artificial intelligence or rational techniques to solving chemical problems density functional theory (DFT) a computational method based on the total electron density... 

Chemoinformatics (or cheminformatics) deals with the storage, retrieval, and analysis of chemical and biological data. Specifically, it involves the development and application of software systems for the management of combinatorial chemical projects, rational design of chemical libraries, and analysis of the obtained chemical and biological data. The major research topics of chemoinformatics involve QSAR and diversity analysis. The researchers should address several important issues. First, chemical structures should be characterized by calculable molecular descriptors that provide quantitative representation of chemical structures. Second, special measures should be developed on the basis of these descriptors in order to quantify structural similarities between pairs of molecules. Finally, adequate computational methods should be established for the efficient sampling of the huge combinatorial structural space of chemical libraries. 

GR Marshall, CD Barry, HE Bosshard, RA Dammkoehler, DA Dunn. The conformational parameter m drug design The active analog approach. ACS Symp Ser 112 205-226, 1979. YC Martin. Overview of concepts and methods in computer-assisted rational drug design. Methods Enzymol 203 587-613, 1991. 

W Zheng, SI Cho, A Tropsha. Rational combinatorial library design 1. Focus-2D A new approach to the design of targeted combinatorial chemical libraries. J Chem Inf Comput Sci 38 251-258, 1998. 

Materials selection is as much an art as a rigorous science, and another computational approach to it, based on ideas of artificial intelligence, has been proposed by Arunachalam and Bhaskar (1999). They call their approach bounded rationality and exploit it to analyse the background to some notorious disasters based on material failure. We can always learn from failure as well as from success. 

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