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Network analysis of proton transfer in liquid water

机译：液态水中质子传递的网络分析

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Proton transfer in macromolecular systems is a fascinating yet elusive process. In the last ten years, molecular simulations have shown to be a useful tool to unveil the atomistic mechanism. Notwithstanding, the large number of degrees of freedom involved make the accurate description of the process very hard even for the case of proton diffusion in bulk water. Here, multi-state empirical valence bond molecular dynamics simulations in conjunction with complex network analysis are applied to study proton transfer in liquid water. Making use of a transition network formalism, this approach takes into account the time evolution of several coordinates simultaneously. Our results provide evidence for a strong dependence of proton transfer on the length of the hydrogen bond solvating the Zundel complex, with proton transfer enhancement as shorter bonds are formed at the acceptor site. We identify six major states (nodes) on the network leading from the “special pair” to a more symmetric Zundel complex required for transferring the proton. Moreover, the second solvation shell specifically rearranges to promote the transfer, reiterating the idea that solvation beyond the first shell of the Zundel complex plays a crucial role in the process.
机译：大分子系统中的质子转移是一个引人入胜却难以捉摸的过程。在过去的十年中，分子模拟已被证明是揭示原子机理的有用工具。尽管如此，涉及大量的自由度，即使对于质子在大量水中扩散的情况，也很难对过程进行准确的描述。在这里，多状态经验价键分子动力学模拟结合复杂的网络分析被用于研究液体水中的质子转移。利用过渡网络形式主义，此方法同时考虑了多个坐标的时间演变。我们的结果提供了证据，表明质子转移强烈依赖于使Zundel络合物溶剂化的氢键的长度，随着在受体位点形成较短的键，质子转移得以增强。我们确定了网络上从“特殊对”到传递质子所需的更对称的Zundel复合体的六个主要状态（节点）。此外，第二个溶剂化壳专门重新排列以促进转移，重申了Zundel配合物第一个壳以外的溶剂化在该过程中起关键作用的想法。

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