Macromolecule rational design

Frecer V, Miertus S, Interactions of ligands with macromolecules rational design of specific inhibitors of aspartic protease of HIV-1, Macromol. Chem. Phys., 203 1650-1657, 2002. 

Kim J-M, Lee J-S, Choi H, Sohn D, Ahn DJ. Rational design and in-situ FTIR analyses of colorimetrically reversible polydiacetylene supramolecules. Macromolecules 2005 38 9366-9376. 

As an illustration of the second approach to biosynthesis, the work of Boden et al. will be taken as an example. Again the first step is to identify an interesting motif to be incorporated in a molecule. The motif that they have focussed on is the P-sheet. By incorporating a sequence which facilitates the formation of this structure it becomes possible to form a peptide which spontaneously self-assembles into P-sheet tapes. In appropriate solvents these peptides can form gels whose rheological properties can then be controlled by external parameters such as pH. Thus, what they have termed rational design coupled with the peptide synthesiser may yield macromolecules with a specific set of controlled properties. 

Zhou, H.,Yang, L.,You, W., 2012. Rational design of high performance conjugated polymers for organic solar cells. Macromolecules 45, 607-632. 

Price, S.C., Stuart, A.C., and You, W. (2010) Low band gap polymers based on benzo[l,2-b 4,5-b ]dithiophene rational design of polymers leads to high photovoltaic performance. Macromolecules, 43 (10), 4609-4612. 

To conclude, the results obtained with helical polymer stmctures at surfaces pave the way toward new approaches not only for the construction of new chiral materials, such as chiral selectors and catalysts, but also for the rational design of novel switchable chiral surfaces based on inversion of helicity of macromolecules. 

Basic research will further develop techniques for studies on electron transfer phenomena in biological macromolecules. In applied research, the optimization of the direct electron transfer between bioelements and electrodes is dominant. Improvement of DET is anticipated by a better orientation and binding of redox proteins and redox enzymes and the stabilization of the bioelement. Simultaneously an increased stability is pursued. The employed genetic methods for protein engineering are based oti rational design and directed evolution. With the advance of analytical methods and a better knowledge of the structure/functional relationship of DET in redox proteins and redox enzymes the engineering of electron transfer pathways within proteins will become feasible. 

As the evolution of molecular nanotechnology carries us closer to the rational design and synthesis of macromolecules with three-dimensional geometries and properties that rival the intricacy and functionality of Nature s proteins and enzymes, more and more demands will be placed on the predictions of chemical theory. Collaboration between theorists and experimentalists is therefore... 

Rational design of new compounds for therapeutics requires knowledge about their stmctural stability and interactions with various cellular macromolecules— then-molecular receptors or targets. In order to optimize the efficacy of drags, as well as discover new ones, it is important to fully characterize the drag— bioreceptor (biopolymer) interaction [1],... 

Finally, we have shown that important bulk properties such as the plateau modulus directly reflect unperturbed chain dimensions. Enhanced understanding of the interrelationship between structure, conformation, and bulk properties will clearly lead to a more rational design of macromolecules to meet specific property requirements. 

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