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相关概念视频

Ligand Binding Sites02:40

Ligand Binding Sites

12.7K
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.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
12.7K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.1K
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...
26.1K
Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

438
In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
438
Conserved Binding Sites01:49

Conserved Binding Sites

4.2K
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...
4.2K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

20.6K
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.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.6K

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相关实验视频

Updated: Jun 4, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

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通过增强的分子模拟,利用神秘的配体外.

Francesco Colizzi1,2

  • 1Molecular Ocean Lab, Institute for Advanced Chemistry of Catalonia, IQAC-CSIC, Carrer de Jordi Girona 18-26, 08034 Barcelona, Spain.

The journal of physical chemistry letters
|December 31, 2024
PubMed
概括

我们开发了一个新的模拟框架,以可视化和描述与蛋白质结合的药物的隐藏形态状态. 这种方法揭示了药物向相互作用,并有助于设计更有效的药物.

科学领域:

  • 计算化学和分子建模.
  • 结构生物学和药物发现.

背景情况:

  • 与蛋白质结合的连接体存在各种形状,形成一个连接体外,对药物设计至关重要.
  • 这种连接体外的动态和神秘性质阻碍了其在药物发现中的可视化和利用.

研究的目的:

  • 介绍一个一般的计算框架,用于重建与蛋白质结合的小分子的动态可访问的连接体外.
  • 量化复杂连接体中隐藏的结构异质性,并揭示它们的热力学和运动性质.

主要方法:

  • 使用增强的分子动力学模拟来建模连接体构造组合.
  • 将框架应用于结构复杂的连接体,包括plitidepsin.

主要成果:

  • 成功重建了神秘的连接体外,扩大了观察到的小分子足迹.
  • 量化了形状异质性,并确定了连接体-目标相互作用的关键热力学和动力学特性.
  • 证明了与溶液NMR,X射线晶体学和生物化学分析的实验数据的定量一致.

结论:

  • 开发的框架提供了一个多功能策略,用于将受体结合的连接体构造组合整合到分子设计中.
  • 这种方法通过表征隐藏的连接体动态来增强强效和选择性药物的理解和设计.

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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Modeling an Enzyme Active Site using Molecular Visualization Freeware
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相关实验视频

Last Updated: Jun 4, 2025

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
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Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
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Modeling an Enzyme Active Site using Molecular Visualization Freeware
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Modeling an Enzyme Active Site using Molecular Visualization Freeware

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