Structural Relaxation Processes and Collective Dynamics of Water in Biomolecular Environments
Structural Relaxation Processes and Collective Dynamics of Water in Biomolecular Environments
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DOI：
10.1021/acs.jpcb.8b12052
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发表时间：
2019-01-17
影响因子：
3.3
通讯作者：
Heyden, Matthias
中科院分区：
文献类型：
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作者：
Capponi, Sara;White, Stephen H.;Heyden, Matthias
在这项模拟研究中，我们调查的生物分子限制在水中的动力学过程的影响。我们比较水限制在膜蛋白纳米孔在室温下纯液态水在低温下的结构弛豫，分子间振动，集体模式的传播。我们观察到不同的势能景观所经历的水分子在两种环境中，但结果在可比的氢键寿命和声传播速度。因此，我们表明，粘弹性的论点，链接缓慢的水-氢键网络的重排冰一样的集体性质适用于这两个，纯液体和生物承压水，无论在微观结构的差异。
In this simulation study, we investigate the influence of biomolecular confinement on dynamical processes in water. We compare water confined in a membrane protein nanopore at room temperature to pure liquid water at low temperatures with respect to structural relaxations, intermolecular vibrations, and the propagation of collective modes. We observe distinct potential energy landscapes experienced by water molecules in the two environments, which nevertheless result in comparable hydrogen bond lifetimes and sound propagation velocities. Hence, we show that a viscoelastic argument that links slow rearrangements of the water-hydrogen bond network to ice-like collective properties applies to both, the pure liquid and biologically confined water, irrespective of differences in the microscopic structure.