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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations
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A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations

机译：基于时间依赖性密度泛函理论计算的天青素，质体蓝蛋白，黄瓜碱性蛋白和亚硝酸还原酶的磁性和电子圆二色性研究

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摘要

The excitation, circular dichroism, magnetic circular dichroism (MCD) and electron paramagnetic resonance (EPR) spectra of small models of four blue copper proteins are simulated on the TDDFT/BP86 level. X-Ray diffraction geometries are used for the modeling of the blue copper sites in azurin, plastocyanin, cucumber basic protein, and nitrite reductase. Comparison with experimental data reveals that the calculations reproduce most of the qualitative trends of the observed experimental spectra with some discrepancies in the orbital decompositions and the values of the excitation energies, the g_∥ components of the g tensor, and the components of the A tensor. These discrepancies are discussed relative to deficiencies in the time-dependent density functional theory (TDDFT) methodology, as opposed to previous studies which address them as a result of insufficient model size or poor performance of the BP86 functional. In addition, attempts are made to elucidate the correlation between the MCD and EPR signals.
机译：在TDDFT / BP86水平上模拟了四种蓝铜蛋白小模型的激发光谱，圆二色性，圆二色性（MCD）和顺磁共振电子（EPR）光谱。 X射线衍射几何形状用于模拟天青蛋白，质体蓝蛋白，黄瓜碱性蛋白和亚硝酸还原酶中的蓝色铜位。与实验数据的比较表明，计算结果重现了观察到的实验光谱的大多数定性趋势，但轨道分解和激发能，g张量的g_∥分量和A张量的分量存在一些差异。 。这些差异是相对于依赖时间的密度泛函理论（TDDFT）方法中的缺陷进行讨论的，这与先前的研究相对，后者是由于模型大小不足或BP86函数的性能较差而导致的。另外，试图阐明MCD和EPR信号之间的相关性。

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