Computer-aided synthesis design

Hildebrandt, D. and Biegler, L.T., 1994. Synthesis of chemical reactor networks. In Foundations of Computer aided process design (FOCAPD 94), Eds. L.T. Biegler and M.F. Doherty, Snowmass CO, p. 52. 

Abstract Protein-like copolymers were first predicted by computer-aided biomimetic design. These copolymers consist of comonomer units of differing hydrophilicity/hydro-phobicity. Heterogeneous blockiness, inherent in such copolymers, promotes chain folding with the formation of specific spatial packing a dense core consisting of hydrophobic units and a polar shell formed by hydrophilic units. This review discusses the approaches, those that have already been described and potential approaches to the chemical synthesis of protein-like copolymers. These approaches are based on the use of macromolecular precursors as well as the appropriate monomers. In addition, some specific physicochemical properties of protein like copolymers, especially their solution behaviour in aqueous media, are considered. 

Hildebrandt, D. and L. T. Biegler. Synthesis of Reactor Networks. In Foundations of Computer Aided Process Design 94, AIChE Symposium Series. L. T. Biegler M. F. Doherty eds. 91 52-68 (1995). 

Britt. H. I., Smith, J. A., Wareck, J. S., A computer aided process synthesis and analysis environment, in Foundations of Computer Aided Process Design 3, (Siirola, J. J., Grossmann, 1. E and Stephanopoulos, G. N., eds.). Cache Corporation, Snowmass, Colorado (1990),... 

The first example of a tether remote functionalization was the synthesis of the tris-64 (Scheme 10.14) [75,78]. For this purpose the computer-aided chemically designed addend 63 was allowed to undergo a successive nucleophilic cyclopropanation/ [4-1-2] cycloaddition sequence yielding the tris-adduct 64 in 60% yield with complete regio selectivity. Subsequent cyclopropanation of the remaining octahedral sites with a large excess of diethyl bromomalonate and DBU afforded the hexakisadduct 65... 

I. E. Grossmann. MINLP optimization strategies and algorithms for process synthesis. In Proc. 3rd. Int. Conf. on Foundations of Computer-Aided Process Design, page 105, 1990. 

G. Stephanopoulos. Synthesis of process flowsheets An adventure in heuristic design or a utopia of mathematical programming In R. S. H. Mah and W. D. Seader, editors, Foundations of computer aided process design, volume 2, page 439, New York, 1981. Engineering Foundation. 

Siirola, J.J. and Rudd, D.F., "Computer-Aided Synthesis of Chemical Process Designs from Reaction Path Data to the Process Task Network," I EC Fundamentals, Vol. 10, No. 3, pp 353-362, 1971. 

For a review, in English, of computer-aided conformational design in macrolide synthesis (including carbonolides) see O. Yonemitsu, Yuki Gosei Kagaku Kyokaishi, 1994, 52, 946. 

Much has been written about this reactive distillation scheme, including works by Bessling et al. [Chem. Eng. Tech., 21, 393 (1998)], Song et ah, [Ind. Eng. Chem. Res., 37,1917 (1998)], Huss et al. [Corn-put. Chem. Eng., 27,1855 (2003)], Siirola ("An Industrial Perspective on Process Synthesis, pp. 222-233 in Biegler and Doherty, eds.. Foundations of Computer-Aided Process Design, AIChE, New York, 1995), and Krishna (chap. 7 in Sundmacher and Kienle, eds.. Reactive Distillation, Wiley-VCH, 2003). 

Siirola, J. J. "The Computer-Aided Synthesis of Chemical Proce.ss Designs, Ph.D. Dissertation. University of Wisconsin, Madison (1970),... 

Siirola. J. J. "An Industrial Perspective on Process Synthesis, in "Foundations of Computer-Aided Process Design" (M, F. Doherty and L. T. Biegler, eds.). p. 222. Cache Corporation, Austin, TX, 1995. 

Daichendt.. M. M.. and Grossmann. I. E. "Preliminary Screening for the MINLP Synthesis of Process Systems, II. Heat Exchanger Networks," Comput. Chem. Eng. 18, 679 (1994b). Dhole. V. R., and Linnhoff. B. "Distillation Column Targets," Proc. Eur. Symp. Comput. Aided Process Design (Escape-1) (1992). 

Siirola, J. J., and Rudd, D. F. Computer-Aided Synthesis of Chemical Process Designs, Ind. Eng. Chem. Fundam. 10, 353 (1971). 

OMOLA (Andersson, 1989 Nilsson, 1993) was designed to support the model generation and simulation needs during the computer-aided synthesis and analysis of control systems. It is oriented toward the creation of structured dynamic systems. Its main features can be summarized as follows ... 

J. M. Douglas, Synthesis of Multistep Reaction Processes, Proceedings of the Third International Conference of the Foundations of Computer-Aided Process Design IFOCAPD) at Snowmass Village, Colorado, USA on July 10-14, 1989, ed. J. J. Siirola, I. E. Grossmann, and G. Stephanopoulos, pp. 79-103, Amsterdam, The Netherlands CACHE-Elsevier, 1990. 

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