Journal ArticleDOI
Effect of environment on hydrogen bond dynamics in liquid water.
Alenka Luzar,David Chandler +1 more
TLDR
It is demonstrated that the long time dynamics of a single hydrogen bond in ambient liquid water is indeed characterized by significant nonexponential relaxation, and this complex relaxation is essentially uncorrelated to the specific bonding patterns near the tagged hydrogen bond.Abstract:
In a series of molecular dynamics calculations we simulate the dynamics of forming and breaking a hydrogen bond in liquid water at room temperature. We show that this dynamics is clearly nonexponential, yet virtually uncorrelated with the fluctuations of neighboring bonds.read more
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Journal ArticleDOI
Hydrogen bonding in liquid alcohols: a computer simulation study
TL;DR: In this article, a series of molecular dynamics simulations has been performed to investigate hydrogen bonding in liquid alcohols, including methanol, ethanol, ethylene glycol and glycerol.
Journal ArticleDOI
Translational diffusion of hydration water correlates with functional motions in folded and intrinsically disordered proteins
Giorgio Schirò,Giorgio Schirò,Yann Fichou,Francois Xavier Gallat,Kathleen Wood,Frank Gabel,Frank Gabel,Martine Moulin,Michael Härtlein,Matthias Heyden,Jacques-Philippe Colletier,Jacques-Philippe Colletier,Andrea Orecchini,Alessandro Paciaroni,Joachim Wuttke,Douglas J. Tobias,Martin Weik,Martin Weik +17 more
TL;DR: The notion that the translational diffusion of water molecules on a protein surface promotes the large-amplitude motions of proteins that are required for their biological activity is generalized.
Journal ArticleDOI
Large Angular Jump Mechanism Observed for Hydrogen Bond Exchange in Aqueous Perchlorate Solution
TL;DR: The results show that a water molecule shifts its donated H-bonds between water and perchlorate acceptors by means of large, prompt angular rotation, in qualitative agreement with the jump angle observed in molecular dynamics simulations of the same aqueous NaClO4 solution.
Journal ArticleDOI
Ultrafast infrared spectroscopy probes hydrogen-bonding dynamics in liquid water
C. P. Lawrence,James L. Skinner +1 more
TL;DR: In this paper, the authors provide a molecular-level interpretation of the spectral diffusion in terms of the dynamics of forming and breaking hydrogen bonds, and obtain the transition frequency time correlation function for the OH stretch, finding that it decays on a time scale of between 0.5 and 1 ps.
Journal ArticleDOI
Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics
TL;DR: In this paper, the authors compare nonpolarizable and polarizable water models to elucidate the effect of water's polarizability on hydrogen bonds and find that polarization strengthens the hydrogen bond and increases hydrogen bond relaxation time by a factor between 50% and 100%.