Machine learning-guided protein engineering

P Kouba, P Kohout, F Haddadi, A Bushuiev… - ACS …, 2023 - ACS Publications
Recent progress in engineering highly promising biocatalysts has increasingly involved
machine learning methods. These methods leverage existing experimental and simulation …

Engineered enzymes for the synthesis of pharmaceuticals and other high-value products

MT Reetz, G Qu, Z Sun - Nature Synthesis, 2024 - nature.com
Catalysis has a central role in organic synthetic methodology, especially in stereoselective
reactions. In many reactions, enantioselectivity is made possible through the use of chiral …

Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

S Gergel, J Soler, A Klein, KH Schülke, B Hauer… - Nature Catalysis, 2023 - nature.com
Ketones are crucial intermediates in synthesis and frequent moieties in many products. The
direct regioselective synthesis of ketones from internal alkenes could simplify synthetic …

Opportunities and challenges for machine learning-assisted enzyme engineering

J Yang, FZ Li, FH Arnold - ACS Central Science, 2024 - ACS Publications
Enzymes can be engineered at the level of their amino acid sequences to optimize key
properties such as expression, stability, substrate range, and catalytic efficiency─ or even to …

Flexibility regulation of loops surrounding the tunnel entrance in cytochrome P450 enhanced substrate access substantially

Z Li, S Meng, K Nie, U Schwaneberg, MD Davari… - ACS …, 2022 - ACS Publications
In recent years, the engineering of flexible loops to improve enzyme properties has gained
attention in biocatalysis. Herein, we report a loop engineering strategy to improve the …

NMR-guided directed evolution

S Bhattacharya, EG Margheritis, K Takahashi… - Nature, 2022 - nature.com
Directed evolution is a powerful tool for improving existing properties and imparting
completely new functionalities to proteins,,–. Nonetheless, its potential in even small …

Accurate prediction of enzyme thermostabilization with Rosetta using AlphaFold ensembles

F Peccati, S Alunno-Rufini… - Journal of chemical …, 2023 - ACS Publications
Thermostability enhancement is a fundamental aspect of protein engineering as a
biocatalyst's half-life is key for its industrial and biotechnological application, particularly at …

A chemoenzymatic strategy for the synthesis of steroid drugs enabled by P450 monooxygenase-mediated steroidal core modification

Y Peng, C Gao, Z Zhang, S Wu, J Zhao, A Li - Acs Catalysis, 2022 - ACS Publications
The synthesis of steroid drugs by multistage modifications of the steroidal core is
challenging since site-specific and selective modification is essentially required, which is …

Learning from Protein Engineering by Deconvolution of Multi‐Mutational Variants

F Hollmann, J Sanchis, MT Reetz - … Chemie International Edition, 2024 - Wiley Online Library
This review analyzes a development in biochemistry, enzymology and biotechnology that
originally came as a surprise. Following the establishment of directed evolution of …

Using Computational Chemistry to Reveal Nature's Blueprints for Single-Site Catalysis of C–H Activation

A Nandy, H Adamji, DW Kastner, V Vennelakanti… - ACS …, 2022 - ACS Publications
The challenge of activating inert C–H bonds motivates a study of catalysts that draws from
what can be accomplished by natural enzymes and translates these advantageous features …