Park Kiyoung, Solomon Edward I
Department of Chemistry, Stanford University, 333 Campus Drive, Stanford, CA 94305, USA.
Can J Chem. 2014 Oct;92(10):975-978. doi: 10.1139/cjc-2014-0067. Epub 2014 Apr 15.
Nuclear resonance vibrational spectroscopy (NRVS) is a powerful technique that can provide geometric structural information on key reaction intermediates of Fe-containing systems when utilized in combination with density functional theory (DFT). However, in the case of binuclear non-heme iron enzymes, DFT-predicted NRVS spectra have been found to be sensitive to truncation method used to model the active sites of the enzymes. Therefore, in this study various-level truncation schemes have been tested to predict the NRVS spectrum of a binuclear non-heme iron enzyme, and a reasonably sized DFT model that is suitable for employing the NRVS/DFT combined methodology to characterize binuclear non-heme iron enzymes has been developed.
核共振振动光谱（NRVS）是一种强大的技术，当与密度泛函理论（DFT）结合使用时，它可以提供含铁体系关键反应中间体的几何结构信息。然而，对于双核非血红素铁酶，已发现DFT预测的NRVS光谱对用于模拟酶活性位点的截断方法敏感。因此，在本研究中，测试了各种水平的截断方案以预测双核非血红素铁酶的NRVS光谱，并开发了一个尺寸合适的DFT模型，该模型适用于采用NRVS/DFT组合方法来表征双核非血红素铁酶。
