A macromolecule in a solvent: adaptive resolution molecular dynamics simulation.
A macromolecule in a solvent: adaptive resolution molecular dynamics simulation.
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溶剂中的大分子：自适应分辨率分子动力学模拟。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
K. Kremer
中科院分区：
文献类型：
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作者：
M. Praprotnik;L. Delle Site;K. Kremer
作者报道了一种柔性线性聚合物在溶液中的自适应分辨率分子动力学模拟。溶剂，即四面体分子的液体，在距离聚合物质量中心的一定半径内以高水平的细节表示，而较远的溶剂则使用较低的粗粒度分辨率。高分辨率球体随着聚合物移动，并通过过渡区与低分辨率区域自由交换分子。溶剂分子在飞行中改变它们的分辨率和自由度。作者表明，他们的方法正确地再现了聚合物链和周围溶剂的静态和动态性质。
The authors report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer and freely exchanges molecules with the low resolution region through a transition regime. The solvent molecules change their resolution and number of degrees of freedom on the fly. The authors show that their approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.
DOI：
10.1073/pnas.0409387102
发表时间：
2005-05
影响因子：
11.1
作者：
E. Villa;A. Balaeff;K. Schulten
通讯作者：
E. Villa;A. Balaeff;K. Schulten