The hydrophobic effect of the solute can be described by how much the hydrogen bond networks are disturbed around it. We are interested in whether this hydrophobic effect can be quantified based on hydrogen bond networks associated with the solute using the Molecular Dynamics simulations and the Network Analysis. However, the use of a numerical cutoff during the analysis to separate the H-bonded pairs and non-bonded pairs will inevitably lead to the transient artifacts&lt;span style="font-size:11px"&gt; &lt;/span&gt;(transient bonds and transient breaks). These transient artifacts will influence the accuracy of the dynamic information obtained from the network analysis. A dynamics-based correction scheme is thus introduced to recover these artifacts and to decompose the H-bond lifetime of water into multiscale components in terms of the breaking/reforming mechanisms in the molecular level. The short time scale of the H-bond lifetime of water is dominated by libration (~50 fs), and the long time scale is related to H-bond switch (~0.1-2 ps) . The hydrophobic effect can then be characterized by how much these dynamical components are altered relative to the corresponding bulk properties.

Decomposing hydrogen bond dynamics into multiscale components: Understanding the hydrophobic effect

249th National Meeting (2015)

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