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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Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic
TL;DR: In this paper, the authors applied molecular dynamics and methods of importance sampling to study structure and dynamics of liquid water in contact with metal surfaces and found that adlayers of water under these conditions have frustrated structures that interact unfavorably with adjacent liquid water.
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Polarization and experimental configuration analyses of sum frequency generation vibrational spectra, structure, and orientational motion of the air/water interface.
TL;DR: Analysis of the SFG-VS spectra concluded that the singly hydrogen-bonded water molecules at the air/water interface have their dipole vector directed almost parallel to the interface and is with a very narrow orientational distribution.
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Proton-conductive metal-organic frameworks: Recent advances and perspectives
TL;DR: In this article, a review mainly focuses on some representative proton-conductive metal-organic frameworks (MOFs) reported recently, with related discussions on the underlying proton transportation mechanisms.
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Aqueous solutions next to phospholipid membrane surfaces: insights from simulations.
TL;DR: It is well established that water plays a very important role in the functioning of biological molecules and their assemblies and contributes to the assisted passage of ions and other molecules across membranes through special membrane-embedded proteins.
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Water structure and interactions with protein surfaces
TL;DR: The structure of liquid water and its interaction with biological molecules is a very active area of experimental and theoretical research, and specific water-mediated interactions in protein complexes have been studied in detail.