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作用。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。糖基转移酶或工程化的糖苷酶和磷酸化酶，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）方法在建立其不同的化学反应机理方面做出了巨大贡献。其他计算方法也可用于研究酶的构象变化，配体途径和可合成性，例如用于可合成的糖苷酶（如纤维二糖水解酶）。要充分理解构象动力学在酶活性中的作用，并揭示这些酶采用的多种反应机理，还有很长的路要走。此外，用于酶工程的计算工具已开始用于评估底物特异性或帮助设计具有更高的热稳定性或定制活性的新型生物催化剂，这是分子建模逐渐发展的领域。