CGeNArateWeb:用于对染色体纤维结构和动态的原子学研究的Web服务器
David Farré-Gil1,2, Genis Bayarri1, Charles A Laughton3
1Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology, Barcelona 08028, Spain.
Nucleic acids research
|May 10, 2025
概括
CGeNArateWeb使用粗粒度模型和机器学习提供DNA和染色体纤维的3D模拟. 该工具提供了对大型DNA段的动态结构洞察,有助于创建详细的分子模型.
科学领域:
- 计算生物学 计算生物学
- 结构生物学 结构生物学
- 分子动力学分子动力学
背景情况:
- 了解DNA和染色体纤维结构对于基因调节至关重要.
- 模拟大规模的DNA动态需要高效和准确的计算方法.
研究的目的:
- 介绍CGeNArateWeb,这是一个新的网络工具,用于模拟裸体DNA和与蛋白质结合的染色质纤维.
- 为了使大型DNA段的动态,三维表示.
主要方法:
- 使用Langevin动态粗粒度 (CG) 模型与配备机器学习 (ML) 的哈密尔顿模型.
- 采用ML用于从分子动力学 (MD) 模拟中对CG轨迹进行反向映射到原子分辨率.
- 杆 Docker用于计算部署和 NGL/Plotly用于可视化.
主要成果:
- 为千基基数范围的DNA段提供结构和动态信息.
- 将概念模型转化为动态的结构表示.
- 在交互式界面中提供广泛的核酸特定分析工具.
结论:
- CGeNArateWeb促进了对大规模DNA和染色质动态的研究.
- 该工具弥合了概念理解和详细的分子建模之间的差距.
- 它是免费访问的,支持结构生物学和计算生物学的广泛研究应用.
更多相关视频
09:17Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
Published on: March 1, 2022
3.0K
05:58Author Spotlight: Efficient Nucleosome Reconstitution for Single-Molecule Techniques
Published on: September 6, 2024
962
相关概念视频
Chromatin Packaging
15.0K
Each human somatic cell contains 6 billion base-pairs of DNA. Each base-pair is 0.34 nm long, which means that each diploid cell contains a staggering 2 meters of DNA. How is such a long DNA strand packed inside a nucleus measuring only 10 - 20 microns in diameter?
The chromatin
In combination with specialized DNA binding protein called Histones, the DNA double helix forms a compact DNA: protein complex called chromatin. The chromatin itself is further compacted into higher-order...
The chromatin
In combination with specialized DNA binding protein called Histones, the DNA double helix forms a compact DNA: protein complex called chromatin. The chromatin itself is further compacted into higher-order...
15.0K
Spreading of Chromatin Modifications
8.1K
The histone proteins in the nucleosomes are post-translationally modified (PTM) to increase or decrease access to DNA. The commonly observed PTMs are methylation, acetylation, phosphorylation, and ubiquitination of lysine amino acids in the histone H3 tail region. These histone modifications have specific meaning for the cell. Hence, they are called "histone code". The protein complex involved in histone modification is termed as "reader-writer" complex.
Writers
The writer...
Writers
The writer...
8.1K
Euchromatin
6.7K
The extent of chromatin compaction can be studied by staining chromatin using specific DNA binding dyes. Under the microscope, the dense-compacted regions take up more dye, appearing darker, while the less-compact areas take up less dye and appear lighter. Based on the compaction level, chromatins are classified into two primary forms – euchromatin and heterochromatin.
Euchromatin is the less dense region of the chromatin and stains lighter. Euchromatin contains histone H3 extensively...
Euchromatin is the less dense region of the chromatin and stains lighter. Euchromatin contains histone H3 extensively...
6.7K
Heterochromatin
9.1K
The extent of chromatin compaction can be studied by staining chromatin using specific DNA binding dyes. Under the microscope, the dense-compacted regions that take up more dye are called heterochromatin. Heterochromatin is further classified into two forms – constitutive heterochromatin and facultative heterochromatin.
Constitutive heterochromatin: It is a highly compact region of chromatin that is mostly concentrated in the centromere and telomere. Unlike euchromatin, the amino acid at...
Constitutive heterochromatin: It is a highly compact region of chromatin that is mostly concentrated in the centromere and telomere. Unlike euchromatin, the amino acid at...
9.1K
Chromatin Immunoprecipitation- ChIP
10.8K
Chromatin immunoprecipitation, or ChIP, is an antibody-based technique used to identify sites on DNA that bind to transcription factors of interest or histone proteins. It also helps determine the type of histone modifications such as acetylation, phosphorylation, or methylation.
Types of ChIP
ChIP can be divided into two types - X-ChIP and N-ChIP. X-ChIP involves in vivo cross-linking of histones and regulatory proteins to DNA, fragmenting the DNA by sonication, and isolating the protein-DNA...
Types of ChIP
ChIP can be divided into two types - X-ChIP and N-ChIP. X-ChIP involves in vivo cross-linking of histones and regulatory proteins to DNA, fragmenting the DNA by sonication, and isolating the protein-DNA...
10.8K
Histone Modification
12.9K
The histone proteins have a flexible N-terminal tail extending out from the nucleosome. These histone tails are often subjected to post-translational modifications such as acetylation, methylation, phosphorylation, and ubiquitination. Particular combinations of these modifications form “histone codes” that influence the chromatin folding and tissue-specific gene expression.
Acetylation
The enzyme histone acetyltransferase adds acetyl group to the histones. Another enzyme, histone...
Acetylation
The enzyme histone acetyltransferase adds acetyl group to the histones. Another enzyme, histone...
12.9K
