Carbohydrate processing enzymes are of biocatalytic interest. Glycoside hydrolases and the recently discovered lytic polysaccharide monooxygenase for their use in biomass degradation to obtain biofuels or valued chemical entities. Glycosyltransferases or engineered glycosidases and phosphorylases for the synthesis of carbohydrates and glycosylated products. Quantum mechanics-molecular mechanics (QM/MM) methods are highly contributing to establish their different chemical reaction mechanisms. Other computational methods are also used to study enzyme conformational changes, ligand pathways, and processivity, e.g. for processive glycosidases like cellobiohydrolases. There is still a long road to travel to fully understand the role of conformational dynamics in enzyme activity and also to disclose the variety of reaction mechanisms these enzymes employ. Additionally, computational tools for enzyme engineering are beginning to be applied to evaluate substrate specificity or aid in the design of new biocatalysts with increased thermostability or tailored activity, a growing field where molecular modeling is finding its way.

中文翻译：

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碳水化合物加工酶反应的计算模型。

碳水化合物加工酶具有生物催化意义。糖苷水解酶和最近发现的裂解多糖单加氧酶用于生物质降解以获得生物燃料或有价值的化学实体。糖基转移酶或工程糖苷酶和磷酸化酶，用于合成碳水化合物和糖基化产物。量子力学-分子力学 (QM/MM) 方法对建立其不同的化学反应机制非常有帮助。其他计算方法也用于研究酶构象变化、配体途径和持续合成能力，例如进行性糖苷酶如纤维二糖水解酶。要完全了解构象动力学在酶活性中的作用并揭示这些酶采用的各种反应机制，还有很长的路要走。此外，酶工程的计算工具开始应用于评估底物特异性或帮助设计具有更高热稳定性或定制活性的新生物催化剂，这是一个正在发展的分子建模领域。