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相关概念视频

Molecular Models02:00

Molecular Models

40.8K
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.
40.8K
Protein Complexes with Interchangeable Parts01:57

Protein Complexes with Interchangeable Parts

2.6K
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.
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order...
2.6K
Protein-protein Interfaces02:04

Protein-protein Interfaces

13.8K
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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Protein Complex Assembly02:41

Protein Complex Assembly

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Proteins can form homomeric complexes with another unit of the same protein or heteromeric complexes with different types.  Most protein complexes self-assemble spontaneously via ordered pathways, while some proteins need assembly factors that guide their proper assembly. Despite the crowded intracellular environment, proteins usually interact with their correct partners and form functional complexes.
Many viruses self-assemble into a fully functional unit using the infected host cell to...
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Protein-Protein Interfaces02:04

Protein-Protein Interfaces

3.9K
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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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相关实验视频

Updated: Sep 19, 2025

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
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Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

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哈德考克3:一个模块化和多功能平台,用于生物分子复合体的综合建模.

Marco Giulini1, Victor Reys1, João M C Teixeira1,2

  • 1Bijvoet Centre for Biomolecular Research, Faculty of Science─Chemistry, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.

Journal of chemical information and modeling
|June 17, 2025
PubMed
概括

HADDOCK3是HADDOCK软件的一个新的模块化版本,增强了生物分子复杂模型. 这种灵活的工具将实验数据与基于物理的计算相结合,补充了结构生物学中的机器学习预测.

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科学领域:

  • 结构生物学 结构生物学
  • 计算生物学 计算生物学
  • 生物物理学的生物物理.

背景情况:

  • 哈德德克 (HADDOCK) 是一种成熟的生物分子复合体综合建模工具.
  • 它将实验数据纳入基于物理的计算,用于预测和分析.
  • 之前的版本有一个刚性的管道,限制了灵活性.

研究的目的:

  • 介绍HADDOCK3,HADDOCK软件的新模块化版本.
  • 提高灵活性并扩大集成建模的能力.
  • 提供基于物理的工具来补充机器学习预测.

主要方法:

  • 将原来的HADDOCK管道分解成独立的模块.
  • 集成强大的分析工具和第三方软件.
  • 开发了HADDOCK3来处理各种整合性建模场景.

主要成果:

  • 在各种建模任务中,HADDOCK3提供了更大的灵活性.
  • 证明成功的应用程序在以前的HADDOCK版本中是不可行的.
  • 突出了复杂结构预测的扩展功能.

结论:

  • HADDOCK3是一个多功能,基于物理的工具,用于生物分子复杂模型.
  • 它的模块化设计和增强的功能支持先进的结构生物学研究.
  • 它有效地补充了后AlphaFold时代的机器学习方法.