Towards the online computer-aided design of catalytic pockets
Towards the online computer-aided design of catalytic pockets
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DOI：
10.1038/s41557-019-0319-5
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发表时间：
2019-10-01
期刊：
影响因子：
21.8
通讯作者：
Cavallo, Luigi
中科院分区：
文献类型：
--
作者：
Falivene, Laura;Cao, Zhen;Cavallo, Luigi
通过计算机辅助设计可以加速具有理想性能的催化剂的工程设计。为了实现这一目标，分子催化剂的特征可以被浓缩成数字描述符，然后可以用来关联反应性和结构。基于这些描述符，我们引入了地形立体图，提供了催化口袋-底物结合和反应的催化剂区域-的三维图像，使其能够被可视化，并通过改变各种参数来重塑它。这些地形立体图，特别是当与密度泛函理论计算结合使用时，可以快速探索催化剂的结构修改，使广泛的化学界能够在线设计新的催化剂。在这个视角下，我们讨论了地形立体图的应用，要么使已知催化剂的行为合理化--从合成分子物种到金属酶--要么设计改进的催化剂。
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.