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Structural-Based Modeling in Protein Engineering. A Must Do
Sergi Roda1, Ana Robles-Martín1, Ruite Xiang1
1Barcelona Supercomputing Center (BSC), Barcelona 08034, Spain.
The Journal of Physical Chemistry. B
|June 9, 2021
Summary
Structural bioinformatics and molecular modeling accelerate enzyme engineering for biotechnological solutions like waste transformation and green chemistry. An early in silico phase and new automated techniques enhance development speed and success rates.
Area of Science:
- Biotechnology and Biochemistry
- Computational Biology and Bioinformatics
Background:
- Biotechnological solutions are crucial for future societal needs, including waste transformation, clean energy, and green chemistry.
- Optimized enzymatic processes, achieved through enzyme engineering, are central to these biotechnological advancements.
Purpose of the Study:
- To advocate for the integration of structural-based bioinformatics and molecular modeling in enzyme engineering.
- To highlight the effectiveness of computational tools in predicting successful enzyme modifications.
- To introduce and demonstrate a novel, automated technique for accelerating enzyme engineering.
Main Methods:
- Utilized structural-based bioinformatics and molecular modeling tools.
- Summarized recent experimental experiences with a high prediction/success ratio.
- Demonstrated a new technique combining Rosetta and PELE for automated enzyme engineering.
Main Results:
- Structural bioinformatics and molecular modeling show a high success ratio in guiding enzyme engineering.
- An early in silico phase is recommended for enzyme engineering studies.
- The combined Rosetta and PELE technique offers a faster and more automated approach.
Conclusions:
- Computational tools, particularly structural bioinformatics and molecular modeling, are essential for advancing enzyme engineering.
- Implementing an early in silico phase can significantly improve the efficiency and success of enzyme engineering projects.
- The developed automated technique holds promise for broader application of enzyme engineering in biotechnology.
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