Computer-aided Enzyme Design

In order to accelerate the design, development and optimization of enzymes, great efforts have been made to integrate computational power into the chemical and biological fields. Computer-aided or in silico enzyme design can improve activity, specificity, and stability to help expedite and achieve protein engineering of enzymes. Creative Biolabs is a premier R&D service company supporting the life science industry. Our team has extensive experience in protein and enzyme discovery, computational biology, etc., and can provide high-quality computer-aided enzyme design services to customers around the world to accelerate their project engineering.

The discovery and engineering of enzymes with new activities or improved catalytic properties are critical for the development of new enzyme-based applications. Computer-aided or in silico enzyme design is becoming a powerful tool for tailoring enzymes for specific biotechnological applications. When applied to exist enzymes, computational re-design makes it possible to obtain orders of magnitude improvement in catalytic activity towards a new target substrate. Computer-aided methods also allow for the design of entirely new active sites that catalyze unknown reactions in biological systems. If initial designs show modest catalytic activity, this may be improved by iterative cycles of computational design or by follow-up engineering through directed evolution.

Creative Biolabs is committed to providing outstanding computer-aided enzyme design services and comprehensive solutions to accelerate the way customers discover new proteins and enzymes. Our modeling team analyzes and designs enzymes to answer questions about activity, selectivity and metabolic stability encountered during enzyme discovery and engineering. Our computer-aided enzyme design team is able to operate state-of-the-art software and hardware, using a range of computational tools and resources to deliver design solutions for all target classes. The general procedure for the computational design of the enzyme is shown in Fig.2.

Fig.2 General computational design procedure for an enzyme. (Wijma, 2013)

Compared to established protein engineering methods such as directed evolution and structure-based mutagenesis, computer-aided enzyme design allows for much larger jumps in sequence space, for example, by introducing more than a dozen mutations in a single step or by introducing loops that provide new functional interactions.

Applications of Computer-aided Enzyme Design

Re-design of substrate range
De novo enzyme design
Directed evolution library construction supported by computational design

Benefits of Computer-aided Enzyme Design

Reduce costs
Shorten time-to-market
Reduce side effects
Increase success rate
Improve bioavailability & bioactivity
Model “difficult” molecules (such as hard to crystallize, measure, analyze)

Our Skills & Expertise

Structure-based design
Virtual screening
Protein modeling
QSAR modeling
Screening library design and subset selection
HTS data triage
Chemo- and bio-informatics

Additionally, Creative Biolabs can further optimize the design to achieve the best results in combination with other methods, such as iterative computational design or follow-up directed evolution. Both methods can increase the catalytic activity of the enzyme by several orders of magnitude. If you have any questions or inquiries, please feel free to contact us. We will be happy to discuss your needs in detail and design an appropriate plan of action.

Reference

Wijma, H. J.; Janssen, D. B. Computational design gains momentum in enzyme catalysis engineering. FEBS Journal. 2013, 280(13):2948-2960.

All listed services and products are For Research Use Only. Do Not use in any diagnostic or therapeutic applications.

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