土壤脲酶广泛参与土壤中尿素水解，影响土壤生物活性，对土壤氮素的循环和迁移有着重要作用，是土壤质量的重要指标，其活性对重金属污染敏感。本研究拟建立土壤脲酶从活性中心、主要功能区域到全酶分子模型，综合量子化学、分子动力学和耦合量子力学/分子动力学（QM/MM）模拟，研究不同重金属离子对脲酶活性中心、flap等关键区域以及全酶的结构和尿素分解途径的影响，结合核磁共振、X射线吸收谱等分子光谱方法与酶活性测定方法，研究不同重金属在溶液化学、土壤性质、共存等条件下对人工体系和实际土壤体系中脲酶活性的影响，从而从分子水平上阐明重金属与土壤脲酶结合的分子机制，揭示重金属对脲酶结构和催化尿素分解的影响规律，为开发基于脲酶对重金属离子的敏感性的新型重金属检测手段提供理论基础。

Soil urease is widely involved in the hydrolysis of urea in soil, affecting soil biological activity, and plays an important role in soil nitrogen cycle processes. Soil urease is an important indicator of soil quality, and its activity is strongly sensitive to heavy metal pollution. We propose to develop different molecular models for soil urease e.g., from the active center, the main functional region to the full enzyme molecule, and use different levels of simulation methods including quantum chemistry, molecular dynamics and quantum mechanics/molecular dynamics (QM / MM) methods to study the binding structures and effects of different heavy metal ions on the urease activity center, flap region and the whole enzyme molecule, focusing on the structural effects on urea decomposition pathways. The simulation investigations in combined with nuclear magnetic resonance, X-ray absorption spectroscopic techniques and enzyme activity determination methods aim to elucidate the effects of heavy metals on catalytic urea decomposition by soil urease and the effects of solution chemistry, soil properties, coexistence of other heavy metal on soil urease activities. Based on the molecular mechanisms of heavy metals on urease structure and catalytic urea decomposition, we try to develop new urease-based sensor for fast detection of soil heavy metals.