SCI: Multiscale Modeling To Develop A Cyberinfrastructure For The Dynamics Of Flexible And Stiff Entangled Macromolecules
SCI:多尺度建模开发柔性和刚性纠缠大分子动力学的网络基础设施
基本信息
- 批准号:0506305
- 负责人:
- 金额:$ 62.37万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2005
- 资助国家:美国
- 起止时间:2005-09-01 至 2009-08-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
A combined theoretical and experimental project is used to predict the dynamics and mobility of flexible, and semi-flexible macromolecular chains in a concentrated environment. The dynamics of polymers cover a large range of length and timescales, so they are not directly amenable to molecular dynamics studies. Instead, we implement a multiscale, coarse-graining approach utilizing slip-links to model entanglements on the mesoscopic level. The approach is robust, allowing consideration of lightly crosslinked elastic networks, semi-flexible mobility in gels, linear viscoelasticity of entangled chains, or nonlinear rheology of linear and star-shaped macromolecules. Mesoscopic-level parameters for the model may be determined by Monte Carlo (MC) and Molecular Dynamics (MD) simulations, although the smallest characteristic time scale (_e) is more easily treated phenomenologically. The approach allows modeling of time scales from the atomic up to hundreds of seconds. The resulting computational tools represent a major advance in soft-condensed matter physics, in particular for biological materials, and significantly enhances the shared cyberinfrastructure necessary to study, model and exploit such systems.The experimental component of the study takes advantage of recently acquired knowledge about the biosynthesis of branched proteins to generate a systematic collection of star-shaped proteins of defined architecture and molecular weight. The behavior of these proteins at various levels of entanglement with an immobile matrix are explored by characterizing their mobility during electrophoresis. The biological properties of branched polypeptides are the subject of intense interest but their analysis has been hampered by their anomalous behavior in most analytical techniques.
一个结合理论和实验的项目是用来预测在集中的环境中的柔性和半柔性大分子链的动力学和流动性。聚合物的动力学涵盖了大范围的长度和时间尺度,因此它们不直接适用于分子动力学研究。相反,我们实现了一个多尺度,粗粒度的方法,利用滑动链接模型纠缠的介观水平。该方法是稳健的,允许考虑轻度交联的弹性网络,凝胶中的半柔性流动性,缠结链的线性粘弹性,或线性和星形大分子的非线性流变学。模型的介观参数可以通过蒙特卡罗(MC)和分子动力学(MD)模拟来确定,尽管最小特征时间尺度(_e)更容易唯象地处理。该方法允许从原子到数百秒的时间尺度建模。由此产生的计算工具代表了软凝聚态物理学的重大进步,特别是对于生物材料,并显着增强了研究,建模和开发此类系统所需的共享网络基础设施,该研究的实验部分利用了最近获得的关于分支蛋白质生物合成的知识,以生成具有定义结构和分子量的星形蛋白质的系统集合。这些蛋白质的行为在不同程度的纠缠与不动的矩阵探讨其流动性在电泳过程中的特点。支链多肽的生物学性质是人们非常感兴趣的课题,但在大多数分析技术中,它们的异常行为阻碍了它们的分析。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Jay Schieber其他文献
ANALYSIS OF SAFETY THRESHOLDS WITH ACTIVE ESOPHAGEAL COOLING
- DOI:
10.1016/s0735-1097(23)00527-2 - 发表时间:
2023-03-07 - 期刊:
- 影响因子:
- 作者:
Erik Kulstad;Marcela Mercado-M;Tatiana Gomez;Enrique Berjano;Pablo Hernandez Arango;Jay Schieber;Steven Mickelsen;James Deets Daniels - 通讯作者:
James Deets Daniels
Jay Schieber的其他文献
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{{ truncateString('Jay Schieber', 18)}}的其他基金
Collaborative Research: Viscoelastic Effects at the Nanoscale: Probe Rheology Theory and Simulations
合作研究:纳米尺度的粘弹性效应:探针流变理论与模拟
- 批准号:
1610115 - 财政年份:2016
- 资助金额:
$ 62.37万 - 项目类别:
Continuing Grant
Ab initio entangled polymer rheology: homopolymers, blends and copolymers
从头算缠结聚合物流变学:均聚物、共混物和共聚物
- 批准号:
1438700 - 财政年份:2015
- 资助金额:
$ 62.37万 - 项目类别:
Standard Grant
Determining the Relation Between Molecular Structure and Macroscopic Heat Transport in Oriented and Stressed Polymers.
确定取向和应力聚合物中分子结构与宏观热传输之间的关系。
- 批准号:
0706582 - 财政年份:2007
- 资助金额:
$ 62.37万 - 项目类别:
Continuing Grant
NER: Modeling, Manipulation and Measurement of Enhanced Thermal Transport in Nanostructured Materials
NER:纳米结构材料中增强热传输的建模、操作和测量
- 批准号:
0508498 - 财政年份:2005
- 资助金额:
$ 62.37万 - 项目类别:
Standard Grant
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