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相关概念视频

Structure of Amines01:19

Structure of Amines

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The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
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Conserved Binding Sites01:49

Conserved Binding Sites

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Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Formation of Complex Ions03:45

Formation of Complex Ions

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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

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The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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使用DFT方法对中性和离子氨酸形式的形态分析.

Fulya Çağlar1,2, Gözde Aksoy3, Cenk Selçuki1,3

  • 1Department of Health Bioinformatics, Institute of Health Sciences, Ege University, 35040 Bornova, Izmir, Turkey.

ACS omega
|July 7, 2025
PubMed
概括

使用密度函数理论 (DFT) 调查了氨酸 (Arg) 符合者. 在水和气相中发现了新的稳定Arg对象,进步了我们对这种必不可少的氨基酸的理解.

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科学领域:

  • 生物化学 生物化学
  • 计算化学计算化学

背景情况:

  • 氨酸 (Arg) 是一种必需的氨基酸,对蛋白质电荷平衡和功能至关重要.
  • 它的guanidino侧链影响蛋白质折叠,溶解性和相互作用.
  • 缺乏对所有Arg形式及其作用的全面理解.

研究的目的:

  • 研究各种氨酸形式的所有可能的适配体.
  • 用密度函数理论 (DFT) 来分析水相和气相.
  • 识别新型稳定适配体并了解它们的结构和能量特性.

主要方法:

  • 使用Spartan'16软件进行构造分析.
  • 用 ωB97XD 和 B3LYP 函数和 6-311++G-(d,p) 基础集通过 DFT 进行几何优化.
  • 使用MP2/6-311++G-(d,p) 的再优化和频率分析来验证稳定性.

主要成果:

  • 在真空和水性环境中发现了对氨酸的新稳定对应物.
  • 发现一些zwitterionic和cationicArg形式是不稳定的,转化为其他形式.
  • 计算了以前未报告的阴离子Arg的构造.

结论:

  • 这项研究为对氨酸适配体的结构多样性提供了新的见解.
  • DFT计算揭示了不同离子形式的稳定性和转换.
  • 这项研究有助于更全面地了解阿尔金因在生物系统中的作用.