Polyurethanes (PUs) are a widely used component of coatings, textiles, and packaging. The durability that gives PU environmental robustness makes it a difficult polymer to breakdown, which contributes to soldier burden. Known PU-degrading enzymes tend to target polyester-PUs. Enzymes that can facilitate breakdown of other types of PUs are needed. Here we use molecular modeling methods to explore substrate promiscuity in hydrolases. Quantum and classical methods are employed to probe the catalytic active site as well as secondary structural features inherent to hydrolases that may provide insight into designing enzymes with a broader range of specificity to PUs. Chemical properties of various PU substrates will be considered.

Substrate Promiscuity in Hydrolases: Modeling Approaches to Design Broad Range Enzymes

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ACS Fall 2022

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