期刊
IUCRJ
卷 4, 期 -, 页码 50-64出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052252516018017
关键词
computational directed evolution; computational enzyme design; distributed computing; empirical valence bond; triosephosphate isomerase
资金
- European Community's Seventh Framework Programme (FP7)/ERC [306474]
- Knut and Alice Wallenberg Foundation
- Royal Swedish Academy of Sciences
- Swedish Research Council [2015-04928]
- Swedish National Infrastructure for Computing (SNIC) [2015/16-12]
- Vinnova [2015-04928] Funding Source: Vinnova
- Swedish Research Council [2015-04928] Funding Source: Swedish Research Council
- European Research Council (ERC) [306474] Funding Source: European Research Council (ERC)
The tremendous interest in enzymes as biocatalysts has led to extensive work in enzyme engineering, as well as associated methodology development. Here, a new framework for computer-aided directed evolution of enzymes (CADEE) is presented which allows a drastic reduction in the time necessary to prepare and analyze in silico semi-automated directed evolution of enzymes. A pedagogical example of the application of CADEE to a real biological system is also presented in order to illustrate the CADEE workflow.
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