Multiscalar strategies for the characterization of engineered P450 enzymes

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Enzymes are a type of proteins that help chemical reactions happen faster in living organisms. Scientists have been able to modify these enzymes using a technique called protein engineering, which allowed to increase the number of the reactions that these enzymes can perform. One group of enzymes called cytochrome P450s are really good performing oxidation reactions, which involve adding oxygen to certain molecules. Scientists found a P450 enzyme from a bacterium that could do this, but it also made a side product that they didn't expect but that is very challenging to obtain. Then, they modified the natural enzyme to make it better at making this side product, but the way how this modified enzyme does this reaction is still not know. In this PhD thesis, computer models were used to understand how this new enzyme works, as the reaction cannot be directly observed in a laboratory. More specifically, several computer methods were combined to provide more information about the reactions performed by this P450. Following this research line, two new P450 enzymes were obtained. The first can perform the same interesting reaction but on more molecules, while the second only contain one small difference with respect to the other enzymes, but the kind of reaction that it does is totally different compared to the others. To understand how these enzymes do these reactions, computer models were also used to “see” how this enzymes work. The information obtained using these computer models can help scientists to obtain new enzymes that can perform more interesting reactions in a near future ​
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