Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the discovery of new catalytic materials. Here we illustrate how electric fields have been used to computationally optimize biocatalytic performance of a synthetic enzyme, and how they could be used as a unifying descriptor for catalytic design across a range of homogeneous and heterogeneous catalysts. Although focusing on electrostatic environmental effects may open new routes toward the rational optimization of efficient catalysts, much more predictive capacity is required of theoretical methods to have a transformative impact in their computational design — and thus experimental relevance — when using electric field alignments in the reactive centres of complex catalytic systems.

尽管人们认识到长距离电场在催化中的普遍作用，但在发现新的催化材料时，很少将其用作主要设计参数。在这里，我们说明了如何使用电场在计算上优化合成酶的生物催化性能，以及如何将它们用作跨各种均相和非均相催化剂进行催化设计的统一描述。尽管关注静电环境效应可能会为高效催化剂的合理优化开辟新途径，但在反应堆中使用电场排列时，理论方法需要更大的预测能力，才能在其计算设计（从而具有实验相关性）方面产生变革性的影响。复杂催化系统的中心。