Coarse-grained simulations for membranes and membrane proteins: rafts folding and fusion
膜和膜蛋白的粗粒度模拟:筏折叠和融合
基本信息
- 批准号:BB/D01414X/1
- 负责人:
- 金额:$ 49.1万
- 依托单位:
- 依托单位国家:英国
- 项目类别:Research Grant
- 财政年份:2006
- 资助国家:英国
- 起止时间:2006 至 无数据
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Using computers to simulate biological processes at the level of individual molecules is now quite common. However real cells are very complicated, involving mixtures of very large numbers of proteins, DNA molecules, lipids, and water. Unfortunately, simulating very large numbers of these molecules is beyond the scope of current computational resources. If this limitation is to be overcome, we have to find simpler ways of representing the molecules, so that we can simulate more for longer. In this proposal, we are planning to develop simple models of biological membranes and proteins. A very large number of proteins are buried in membranes, and being able to simulate these large systems for long times will allow important aspects of the cell to be studied. These include how proteins fold in the membrane, and how proteins are involved in the fusion of cell membranes.
现在,用计算机在单个分子水平上模拟生物过程是相当普遍的。然而,真正的细胞是非常复杂的,包括非常大量的蛋白质、DNA分子、脂质和水的混合物。不幸的是,模拟大量这样的分子超出了当前计算资源的范围。如果要克服这一限制,我们必须找到更简单的方法来表示分子,这样我们就可以在更长的时间内模拟更多的分子。在这项提案中,我们计划开发生物膜和蛋白质的简单模型。大量的蛋白质被埋藏在膜中,能够长时间模拟这些大系统将有助于研究细胞的重要方面。这些包括蛋白质如何在细胞膜中折叠,以及蛋白质如何参与细胞膜的融合。
项目成果
期刊论文数量(10)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5.
- DOI:10.1007/s10822-016-9926-z
- 发表时间:2016-11
- 期刊:
- 影响因子:3.5
- 作者:Genheden, Samuel;Essex, Jonathan W.
- 通讯作者:Essex, Jonathan W.
The ELBA force field for coarse-grain modeling of lipid membranes.
- DOI:10.1371/journal.pone.0028637
- 发表时间:2011
- 期刊:
- 影响因子:3.7
- 作者:Orsi M;Essex JW
- 通讯作者:Essex JW
Permeability of Small Molecules through a Lipid Bilayer: A Multiscale Simulation Study
- DOI:10.1021/jp903248s
- 发表时间:2009-09-03
- 期刊:
- 影响因子:3.3
- 作者:Orsi, Mario;Sanderson, Wendy E.;Essex, Jonathan W.
- 通讯作者:Essex, Jonathan W.
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Jonathan Essex其他文献
Determining the Bending Moduli of Asymmetric Bilayers by Simulation
- DOI:
10.1016/j.bpj.2017.11.3072 - 发表时间:
2018-02-02 - 期刊:
- 影响因子:
- 作者:
Sophia Wheeler;Marley Samways;Jonathan Essex - 通讯作者:
Jonathan Essex
Jonathan Essex的其他文献
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{{ truncateString('Jonathan Essex', 18)}}的其他基金
Solving the sampling problem in molecular simulations by Sequential Monte Carlo
用顺序蒙特卡罗解决分子模拟中的采样问题
- 批准号:
EP/V048864/1 - 财政年份:2021
- 资助金额:
$ 49.1万 - 项目类别:
Research Grant
SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces
SI2-CHE:先进势能面化学软件的开发和部署
- 批准号:
EP/K039156/1 - 财政年份:2013
- 资助金额:
$ 49.1万 - 项目类别:
Research Grant
CCP-BioSim: Biomolecular simulation at the life sciences interface
CCP-BioSim:生命科学界面的生物分子模拟
- 批准号:
EP/J010189/1 - 财政年份:2011
- 资助金额:
$ 49.1万 - 项目类别:
Research Grant
A Doctoral Training Centre in Complex Systems Simulations
复杂系统仿真博士培训中心
- 批准号:
EP/G03690X/1 - 财政年份:2009
- 资助金额:
$ 49.1万 - 项目类别:
Training Grant
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