位阻效应
催化作用
化学
反应性(心理学)
基质(水族馆)
密度泛函理论
透视图(图形)
组合化学
纳米技术
计算化学
生物系统
计算机科学
有机化学
人工智能
材料科学
病理
地质学
海洋学
生物
替代医学
医学
作者
Laura Falivene,Zhen Cao,Andrea Petta,Luigi Serra,Albert Poater,Romina Oliva,Vittorio Scarano,Luigi Cavallo
出处
期刊:Nature Chemistry
[Springer Nature]
日期:2019-09-02
卷期号:11 (10): 872-879
被引量:841
标识
DOI:10.1038/s41557-019-0319-5
摘要
The engineering of catalysts with desirable properties can be accelerated by computer-aided design. To achieve this aim, features of molecular catalysts can be condensed into numerical descriptors that can then be used to correlate reactivity and structure. Based on such descriptors, we have introduced topographic steric maps that provide a three-dimensional image of the catalytic pocket-the region of the catalyst where the substrate binds and reacts-enabling it to be visualized and also reshaped by changing various parameters. These topographic steric maps, especially when used in conjunction with density functional theory calculations, enable catalyst structural modifications to be explored quickly, making the online design of new catalysts accessible to the wide chemical community. In this Perspective, we discuss the application of topographic steric maps either to rationalize the behaviour of known catalysts-from synthetic molecular species to metalloenzymes-or to design improved catalysts.
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