铁（III）结合人血清转铁蛋白的多体研究。
Many-Body Study of Iron(III)-Bound Human Serum Transferrin.
机构信息
Department of Physics, Faculty of Natural & Mathematical Sciences, King's College London, London WC2R2LS, U.K.
Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
出版信息
J Phys Chem Lett. 2022 May 26;13(20):4419-4425. doi: 10.1021/acs.jpclett.2c00680. Epub 2022 May 12.
We present the very first density functional theory and dynamical mean field theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at 250, 300, and 450 nm were observed, in line with experimental measurements. Spin multiplet analysis suggests that the ground state is a mixed state with high entropy, indicating the importance of strong electronic correlation in this system's chemistry.
我们首次运用密度泛函理论和动力学平均场理论对铁结合人血清转铁蛋白进行了计算。在光学导率中观察到 250、300 和 450nm 处的峰值，与实验测量结果一致。自旋多重态分析表明基态是一个具有高熵的混合态，这表明在该体系的化学中强电子相关的重要性。
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