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首页> 外文期刊>The Journal of Chemical Physics >Proton transport along water chains in an electric field
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Proton transport along water chains in an electric field

机译：质子在电场中沿水链的传输

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Proton transport along water chains is thought to be essential for the translocation of protons over large distances in proteins. In this paper the real-time nonequilibrium quantum dynamics of proton transport along chains of three or four water molecules is simulated using the multiconfigurational molecular dynamics with quantum transitions method. A linearly increasing external electric field is applied to the water chain to model the field exerted by a protein, and restraints are applied to the oxygen atoms to model the structural constraints of the protein. The simulations indicate that fluctuating electric fields and structural constraints strongly affect the dynamics of proton transport along water chains. In addition, quantum mechanical effects such as hydrogen tunneling and nonadiabatic transitions play an important role under certain nonequilibrium conditions. (C) 1998 American Institute of Physics. [References: 58]
机译：质子沿着水链的运输被认为对于质子在蛋白质中远距离迁移至关重要。本文使用具有量子跃迁方法的多构型分子动力学方法，模拟了质子沿着三个或四个水分子链的实时非平衡量子动力​​学。线性增加的外部电场被施加到水链上，以模拟蛋白质所施加的电场，约束条件被施加到氧原子上，以模拟蛋白质的结构约束。仿真表明，波动的电场和结构约束强烈影响质子沿水链传输的动力学。另外，在某些非平衡条件下，诸如氢隧穿和非绝热跃迁等量子力学效应也起着重要作用。 （C）1998美国物理研究所。 [参考：58]

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