Theoretische Untersuchungen an biomimetischen Modellen der Galactose Oxidase

拟开展的研究项目的主题是利用从头算方法对半乳糖氧化酶的仿生模型进行理论研究。模拟天然酶反应中心的小体系的建立和实验研究是目前生物有机化学和生物无机化学中非常活跃的领域。这些努力背后的想法是更好地理解天然酶的特异性和选择性，以及化学合成新催化剂的设计。拟议项目的目标是协助设计和改进这种模型催化剂的理论研究，能够筛选可能的变体的几何和电子结构，比依赖于多步合成的实验容易得多。

The subject of the proposed research project is the theoretical investigation of biomimetic models of the enzyme galactose oxidase using ab-initio methods. The creation and experimental investigation of fairly small systems that mimic the reaction center of a natural enzyme are currently highly active fields in Bioorganic and Bioinorganic Chemistry. The idea behind these efforts is a better understanding of the specificity and selectivity of natural enzymes but also the design of new catalysts for chemical synthesis. The goal of the proposed project is to assist the design and improvement of such model catalysts with theoretical investigations which are capable of screening the geometric and electronic structure of possible variants much easier than experiments which depend on multistep syntheses.