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Rational Design

Biocatalysts can be developed based on rational design, in which the effect of structural changes on catalytic behaviors are predicted through physical models. This is usually contrasted with directed evolution. To achieve rational design, the structural and functional relationship should be understood based on studies of natural enzymes. Natural biocatalysts have relatively narrow functionalities because the types of cofactors and naturally occurring amino acids are limited. Therefore, many efforts of rational design are made to design artificial enzymes beyond nature. For example, many approaches for metalloenzymes are developed, such as metal substitution, metal cofactors replacement, and unnatural amino acids (UAAs) incorporation in native or de novo protein scaffolds, as well as with the help of computational designs.

Though the majority of rational design is focused on mimicking the active center of simple natural enzymes, recent trends of this approach becomes much more reliable and powerful, thanks to advanced techniques and knowledge offering advanced artificial biocatalysts with potential applications:

i)    Switch from structural to functional models to achieve high efficiency and selectivity;
ii)    Non-covalent secondary sphere interactions such as H-bonding interactions are considered;
iii)   Unnatural components such as UAAs are being exploited;
iv)   Complex systems are designed, such as membrane systems, photocatalytic systems and multi-enzyme systems;
v)    The strategies are focusing more on potential applications with increasing understanding of the mechanisms for natural enzymes.

Creative Enzymes provides novel biocatalysts and artificial biosystems for various custom practical applications based on advanced computational strategies. With years of professional experience in chemical biology and biomolecular engineering, we offer professional one-stop services:


  1. Lin, Y.-W. (2017) Rational design of metalloenzymes: From single to multiple active sites. Coordination Chemistry Reviews. 336: 1-27.

Related Sections

Examples of methods for in vivo targeted mutagenesisFigure 1 An example workflow of artificial metalloenzymes design
(Coordination Chemistry Reviews 2017)

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