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相关概念视频

Ligand Binding and Linkage00:49

Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...
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Groups of proteins may form a complex where each protein in this complex has a different role in the overall execution of the complex’s function. Often some of the proteins in the complex can be replaced by a closely related variant to give a complex that contains many of the same components yet is functionally distinct.
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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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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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Multiprotein signaling complexes are formed in a dynamic process involving protein-protein interactions at the cytoplasmic domain of transmembrane receptors or enzymatic and non-enzymatic proteins associated with the receptor. These complexes ensure the activation and propagation of intracellular signals that regulate cell functions.
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基于插件的互操作性和生态系统管理,用于MolSSI驾驶员接口项目.

T A Barnes1, S Ellis1, J Chen1

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此摘要是机器生成的。

摩尔SSI驱动程序接口 (MDI) 项目引入了一个插件系统和MDI机制,以提高化学物理中的代码互操作性. 这些工具简化了整合各种科学软件,使先进的模拟和减少开发的复杂性.

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科学领域:

  • 化学物理 化学物理
  • 计算化学计算化学
  • 材料科学 材料科学 材料科学

背景情况:

  • 科学软件之间的互操作性对于复杂的模拟非常重要.
  • 现有的代码集成方法经常面临依赖管理和模块化方面的挑战.

研究的目的:

  • 为科学代码的互操作性挑战提出新的解决方案.
  • 为了引入MolSSI驱动器界面 (MDI) 插件系统和MDI机制.

主要方法:

  • 开发用于模块化代码集成的MDI插件系统.
  • 使用Docker实现MDI Mechanic用于生态系统管理.
  • 创建一个回调系统,以便在代码和插件之间进行细分的交互.

主要成果:

  • 该MDI插件系统允许模块化插件的运行时选择,而无需构建时链接.
  • MDI Mechanic简化了MDI支持的代码的开发,验证和部署.
  • 在MDI Mechanic中的容器化使相互操作的代码能够在孤立的执行环境中执行,从而减少依赖冲突.

结论:

  • 在MDI插件系统显著推进科学代码模块化.
  • 通过简化复杂的模拟设置,MDI Mechanic降低了使用MDI启用代码的进入障碍.