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Atomic Radii and Effective Nuclear Charge03:08

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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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Hormones—or any molecule that binds to a receptor, known as a ligand—that are lipid-insoluble (water-soluble) are not able to diffuse across the cell membrane. In order to be able to affect a cell without entering it, these hormones bind to receptors on the cell membrane. When a first messenger, a hormone, binds to a receptor, a signal cascade is set off, causing second messengers, proteins inside the cell, to become activated, resulting in downstream effects.
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In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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使用分子模拟阐明MR1细胞表面转位中的干电荷效应.

Toshiki Fujii1, Mitsugu Araki2, Shigeyuki Matsumoto2

  • 1Graduate School of Pharmaceutical Sciences, Kyoto University, Kyoto, Kyoto 606-8501, Japan.

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概括

主体组织相容性复合体I类相关蛋白1 (MR1) 结合的是阳离子联体,而不是中性联体,稳定了MR1-联体复合体. 这种相互作用,特别是电荷中和,增强了MR1细胞表面水平,这对于粘膜相关的不变T细胞功能至关重要.

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科学领域:

  • 免疫学 免疫学 免疫学
  • 结构生物学 结构生物学
  • 计算化学的计算化学

背景情况:

  • 主体组织相容性复合体I类相关蛋白1 (MR1) 对粘膜关联不变T细胞 (MAIT) 呈现连接体,影响免疫反应.
  • MAIT细胞对于感染防御和组织修复至关重要,但也与各种疾病有关.
  • 了解MR1-连接体相互作用是关键的,因为MR1细胞表面水平根据其连接体大大不同,但结合机制和结构-活性关系不明.

研究的目的:

  • 阐明调节细胞表面MR1水平的MR1配体的化学特性.
  • 使用计算方法研究MR1及其连接体之间的相互作用机制.
  • 确定MR1-连接体复合物的稳定性,并确定影响MR1细胞表面表达的关键因素.

主要方法:

  • 对MR1-连接体相互作用的计算分析.
  • 确定MR1-连接体复合物的稳定性.
  • 对连接体化学特性及其对MR1细胞表面水平的影响的分析.

主要成果:

  • MR1在阴离子状态下结合了共价和非共价连接体,这与之前关于中性状态的假设相反.
  • 阳离子连接体的结合稳定了MR1-连接体复合体.
  • 联体对Arg9的正电荷的中和是提高MR1细胞表面水平的关键因素.

结论:

  • MR1 配体结合发生在阴离子状态,稳定复合体并增强细胞表面表达.
  • 这些发现澄清了MR1通过其连接体调节的分子基础.
  • 这项研究为设计新型联体来调节MAIT细胞激活提供了基础.