We demonstrate how a full QM/MM derivatization of the recently developed GOCAT model can be utilized in the global optimization of molecular embeddings. To this end, we provide two distinct examples: An \(\text {S}_\text {N}2\) reaction, and one enzymatic example of recent interest, the ketosteroid isomerase. These serve us to highlight the advantages of such an approach and sketch the roadmap for further improvements.

中文翻译：

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用于动态反应溶剂化物壳优化和活性位点设计的全局优化分子嵌入

我们展示了最近开发的 GOCAT 模型的完整 QM/MM 衍生化如何用于分子嵌入的全局优化。为此，我们提供了两个不同的例子：一个\(\text {S}_\text {N}2\)反应，以及一个最近感兴趣的酶促例子，酮类固醇异构酶。这些有助于我们突出这种方法的优势，并勾勒出进一步改进的路线图。