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Updated: Jul 31, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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使用混合非平衡分子动力学蒙特卡洛模拟的全原子溶解膜的配置采样

Florence Szczepaniak1,2, François Dehez1,3, Benoît Roux2

  • 1CNRS, LPCT, Université de Lorraine, F-54000 Nancy, France.

The journal of physical chemistry letters
|April 1, 2024
PubMed
概括

这项研究引入了一种新的混合模拟方法,将不平衡分子动力学和蒙特卡洛 (neMD / MC) 结合起来,以有效地采样复杂生物膜中的脂质配置,提高计算效率.

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Fluid Mosaic Model01:34

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