CAREER: Theoretical Investigation of Metalloenzymes

纽约大学的张英凯得到了化学系理论和计算化学项目的支持，这是与分子和细胞生物科学中的分子生物物理项目共同资助的安排，该项目涉及开发和应用新的理论和计算方法来了解金属酶的内部工作原理。研究的重点是单核非血红素铁(II)酶，包括多肽脱甲酰酶和α-酮戊二酸双加氧酶。理论方法结合了密度泛函理论和QM/MM方法，在适当考虑蛋白质环境的影响的同时，允许对金属活性中心进行准确的建模。这项工作在生物分子建模领域产生了广泛的影响，并与纽约大学一个新的计算生物学研究生项目一起进行。

Yingkai Zhang of New York University is supported by the Theoretical and Computational Chemistry program within the Chemistry Division in a co-funding arrangement with the Molecular Biophysics program within Molecular and Cellular Biosciences for research involving the development and application of novel theoretical and computational methods to understand the inner workings of metalloenzymes. The investigation is focusing on mononuclear non-heme iron (II) enzymes, including peptide deformylase and alpha-ketoglutarate dioxygenases. The theoretical approaches combine density functional theory and QM/MM methods which allow for accurate modeling of the metal active site while properly including the effects of the protein environment. This work is having a broad impact in the field of biomolecular modeling and is being carried out in conjunction with the establishment of a new computational biology graduate program at NYU.