Computational toxicology provides the basis for the accurate assessment and prediction of toxic effects at the molecular level. However, classical computing often lacks speed and accuracy for complex chemical systems, leading to bottlenecks. The emergence of quantum computing has the potential to fundamentally break through these constraints, allowing the exploration of toxic effects from molecular initiation events (MIEs). This review prospects the application of quantum computing in environmental science. It provides a brief overview of classical computational chemistry and quantum computing, elucidating the quantitative mapping between these two approaches. Cytochrome P450 (CYP) enzymes, an important biomarker for monitoring and identifying environmental risks of pollutants, is taken as an example to summarize the progress of classical algorithms in explaining its metabolic mechanism. By comparing the required runtimes of quantum and classical computing approaches, the review highlights the potential quantum advantage in high-precision chemical simulations, especially in large-scale CYP model calculations. A hybrid quantum-classical strategy is specially developed for the practical workflow of quantum computing in environmental science. By means of the close collaboration between theory and experiment, it shows great potential in deeply understanding the environmental impact of emerging pollutants and designing relevant environmental monitoring programs. This review can provide valuable clues for future sustainable solutions. Through the effective synergy between quantum computing development and precision management of environmental pollution, it is expected to revolutionize the way we understand and mitigate the impacts of emerging pollutants.

中文翻译：

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用于新兴污染物管理的量子和经典计算协同作用：对细胞色素 P450 代谢机制的深入见解


计算毒理学为在分子水平上准确评估和预测毒性作用提供了基础。然而，对于复杂的化学系统，经典计算通常缺乏速度和准确性，从而导致瓶颈。量子计算的出现有可能从根本上突破这些限制，从而可以探索分子起始事件 （MIE） 的毒性影响。本文对量子计算在环境科学中的应用进行了展望。它简要概述了经典计算化学和量子计算，阐明了这两种方法之间的定量映射。以细胞色素 P450 （CYP） 酶为例，总结了经典算法在解释其代谢机制方面的进展。通过比较量子和经典计算方法所需的运行时间，该综述强调了高精度化学模拟中的潜在量子优势，尤其是在大规模 CYP 模型计算中。混合量子-经典策略专为环境科学中量子计算的实际工作流程而开发。通过理论与实验的密切合作，它在深入了解新兴污染物的环境影响和设计相关的环境监测计划方面显示出巨大的潜力。这篇综述可以为未来的可持续解决方案提供有价值的线索。通过量子计算发展和环境污染的精确管理之间的有效协同作用，有望彻底改变我们理解和减轻新出现污染物影响的方式。