The quest for self-consistency in hydrogen bond definitions.
The quest for self-consistency in hydrogen bond definitions.
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寻求氢键定义的自洽。
DOI：
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发表时间：
2013
影响因子：
4.4
通讯作者：
Francesco Rao
中科院分区：
文献类型：
--
作者：
D. Prada;R. Shevchuk;Francesco Rao
在过去的几十年里，通过经典的计算机模拟提出了几个氢键的定义。为了验证他们的自我一致性在广泛的条件下，在这里，我们提出了一个比较研究的温度范围从220 K到400 K和六个经典的水模型中最常见的氢键的定义。我们的研究结果表明，在调查的温度区间，一般弱的定义之间的协议。此外，基于几何的定义的截止选择取决于温度和水模型。因此，分析不同温度下的相同水模型以及相同温度下的不同水模型将需要开发特定的截止值。有趣的是，最近引入的两个氢键定义之间发现了很大的差异，以改善更传统的方法。我们的研究结果加强了这样一个想法，即一个更普遍的方式来表征在经典的分子系统中的氢键是必要的。
In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, here we present a comparative study of six among the most common hydrogen-bond definitions for temperatures ranging from 220 K to 400 K and six classical water models. Our results show that, in the interval of temperatures investigated, a generally weak agreement among definitions is present. Moreover, cutoff choice for geometrically based definitions depends on both temperature and water model. As such, analysis of the same water model at different temperatures as well as different water models at the same temperature would require the development of specific cutoff values. Interestingly, large discrepancies were found between two hydrogen-bond definitions which were recently introduced to improve on more conventional methods. Our results reinforce the idea that a more universal way to characterize hydrogen bonds in classical molecular systems is needed.
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对某些水团簇中氢键的量子计算显示出协同效应。
影响因子：
5.5
作者：
Znamenskiy,VasiliyS;Green,MichaelE
通讯作者：
Green,MichaelE
影响因子：
3.3
作者：
Henchman, Richard H.;Irudayam, Sheeba Jem
通讯作者：
Irudayam, Sheeba Jem
DOI：
10.1073/pnas.0406234101
发表时间：
2004-10-12
影响因子：
11.1
作者：
Krivov, SV;Karplus, M
通讯作者：
Karplus, M
影响因子：
4.4
作者：
Chodera, John D.;Singhal, Nina;Swope, William C.
通讯作者：
Swope, William C.