糖苷水解酶
化学
酶
催化作用
酶催化
灵活性(工程)
计算生物学
生物医学
生物化学
生物催化
糖苷
组合化学
生化工程
立体化学
生物
反应机理
生物信息学
工程类
统计
数学
作者
Joan Coines,Lluís Raich,Carme Rovira
标识
DOI:10.1016/j.cbpa.2019.09.007
摘要
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.
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