Synthesis approaches, computer-aided

Bedenik M.I., Pahor B. and Kravanja Z. (2001). Synthesis of reactor/separator networks by the combined MlNLP/analysis approach. Computer-Aided Chemical Engineering 9, 59-64. 3.3... 

The synthesis by computer-aided molecular design of new compounds that conform to various physical property requirements can reduce the time and effort required using traditional empirical approaches. This process generates chemical structures and evaluates certain physical properties. The generation process must be consistent with given structural constraints and this goal is obtained as explained at point 2. 

In order to understand the conceptual framework of EROS, it is desirable to consider first the approach to computer-aided synthesis planning which is based on a library of known reactions. 

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. 

We use the term programmable to describe the rational (and ideally, computer-aided and automated) approach to polysaccharide synthesis.20 To reduce the synthesis of complex carbohydrates to routine, we envision a four-step protocol (1) the sequence of interest is keyed into a computer, (2) the computer selects appropriate reagent combinations, (3) a laboratory worker (human or robotic) prepares the reagent... 

C. A. Floudas and I. E. Grossmann. Algorithmic approaches to process synthesis logic and global optimization. In Proceedings of Foundations of Computer-Aided Design, FOCAPD 94, Snowmass, Colorado, 1994. 

The principle of integral process development [26] covers much more than just the optimization of a process. This approach begins with computer-aided decision procedures in the conception phase. Tools are available in which the process structure is suggested, for example should the process be a batch or a continuous operation The software tool for process synthesis PROSYN uses databases which include knowledge of experts, material data and calculation models for unit operations. Interfaces to process simulation tools such as ASPENPLUS and material databases are also supplied. PROSYN also delivers an economic evaluation of the future production process. 

Floudas, C. A., and Grossmann, I. E. Algorithmic Approaches to Process Synthesis Logic and Global Optimization, in Foundations of Computer-Aided Process Design (M. F. Doherty and L. T. Biegler eds ). Snowmass, CO, 1994. 

Rippin. D, W. T. Introduction Approaches to Chemical Process Synthesis," in Foundations of Computer-Aided Design (J. J. Siirola, I. E. Grossmann, and G. Stephanopoulos, eds.). Cache-Elsevier. Amsterdam 1990. 

This classification limits the combinatorial explosion encountered in conventional computer-aided synthesis approaches, because composite operators know a priori when they apply. For example, the application of bimolecular operators to a list of chemical species results in the selective application of radical-operator to radicals contained in the list and molecule-operator to species that are molecules. 

Strategy. A computer-aided approach to a problem in organic synthesis, e.g., in biomimetic chemistry or recombinant DNA. Strategies may be group oriented, nonoriented, or long range. 

Li, X.N. Rong, B.G. Kraslawski, A. Synthesis of reactor/separator networks by the conflict-based analysis approach. In Proceedings of European Symposium on Computer Aided Process Engineering—12 Grievink, J., van Schijndel, J., Eds. Elsevier, 2002 241-246. 

More recant efforts to develop computer-aided process synthesis methodologies can be cbeincterized as either sequential modular, simultaneous modular, or equation oriented, Sequeatial-modular approaches are ben for steady-state simulation where process inputs are defined and process para met ara ate available. The best feature of sequential-modular approaches is that they are flowsheet oriented, bot they are not as flexible as the other methodologies in parfonuing design and optimization tasks.39... 

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