CAREER: Theoretical Investigation of Metalloenzymes

纽约大学的Yingkai Zhang得到化学系理论和计算化学项目的支持，该项目与分子和细胞生物科学中的分子生物物理学项目共同资助，研究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运作。 调查的重点是单核非血红素铁（II）酶，包括肽脱甲酰基酶和α-酮戊二酸双加氧酶。 的理论方法结合联合收割机密度泛函理论和QM/MM方法，允许准确的建模的金属活性位点，同时适当地包括蛋白质环境的影响。 这项工作在生物分子建模领域产生了广泛的影响，并正在与纽约大学建立一个新的计算生物学研究生课程一起进行。

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.