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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.

DOI:10.1021/acs.jpclett.2c00680
PMID:35549239
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9150111/
Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/f85818c0ebf1/jz2c00680_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/e14ec4462909/jz2c00680_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/964118df4742/jz2c00680_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/3b5508a67f8c/jz2c00680_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/0e7150aeeb96/jz2c00680_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/f85818c0ebf1/jz2c00680_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/e14ec4462909/jz2c00680_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/964118df4742/jz2c00680_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/3b5508a67f8c/jz2c00680_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/0e7150aeeb96/jz2c00680_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/49a5/9150111/f85818c0ebf1/jz2c00680_0005.jpg

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J Inorg Biochem. 2020 Sep;210:111101. doi: 10.1016/j.jinorgbio.2020.111101. Epub 2020 May 23.
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Small angle X-ray scattering and molecular dynamic simulations provide molecular insight for stability of recombinant human transferrin.小角X射线散射和分子动力学模拟为重组人转铁蛋白的稳定性提供了分子层面的见解。
J Struct Biol X. 2019 Nov 30;4:100017. doi: 10.1016/j.yjsbx.2019.100017. eCollection 2020.
3
Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin.
人血清转铁蛋白对有毒和生理金属的摄取与释放
Biophys J. 2020 Jun 16;118(12):2979-2988. doi: 10.1016/j.bpj.2020.05.006. Epub 2020 May 20.
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ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory.ONETEP + TOSCAM：动态平均场理论与线性标度密度泛函理论的结合。
J Chem Theory Comput. 2020 Aug 11;16(8):4899-4911. doi: 10.1021/acs.jctc.0c00162. Epub 2020 Jun 9.
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Genetic background influences hepcidin response to iron imbalance in a mouse model of hemolytic anemia (Congenital erythropoietic porphyria).遗传背景影响溶血性贫血（先天性红细胞生成性卟啉症）小鼠模型中铁失衡对铁调素的反应。
Biochem Biophys Res Commun. 2019 Dec 3;520(2):297-303. doi: 10.1016/j.bbrc.2019.09.141. Epub 2019 Oct 7.
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Analysis of the EPR spectra of transferrin: the importance of a zero-field-splitting distribution and 4-order terms.转铁蛋白的电子顺磁共振谱分析：零场分裂分布和四阶项的重要性。
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