Modeling catalysis in carbohydrate-active enzymes is a daunting challenge because of the high flexibility and diversity of both enzymes and carbohydrates. Glycoside hydrolases (GHs) are an illustrative example, where conformational changes and subtle interactions have been shown to be critical for catalysis. GHs have pivotal roles in industry (e.g. biofuel or detergent production) and biomedicine (e.g. targets for cancer and diabetes), and thus, a huge effort is devoted to unveil their molecular mechanisms. Besides experimental techniques, computational methods have served to provide an in-depth understanding of GH mechanisms, capturing complex reaction coordinates and the conformational itineraries that substrates follow during the whole catalytic pathway, providing a framework that ultimately may assist the engineering of these enzymes and the design of new inhibitors.

中文翻译：

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在糖苷水解酶中模拟催化反应机理。

由于碳水化合物和酶的高度灵活性和多样性，在碳水化合物活性酶中建立催化模型是一个艰巨的挑战。糖苷水解酶（GHs）是一个说明性的例子，其中构象变化和微妙的相互作用对催化至关重要。生长激素在工业（例如生物燃料或清洁剂生产）和生物医学（例如癌症和糖尿病的靶标）中起着关键作用，因此，人们投入了巨大的精力来揭示其分子机制。除了实验技术外，计算方法还有助于深入了解GH机理，捕获复杂的反应坐标和底物在整个催化途径中遵循的构象路线，