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
Citations
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Journal ArticleDOI
Dynamics at a Janus Interface
TL;DR: In this article, the authors uncover a new and significant field polarity dependence of dipolar-orientation polarization dynamics in the hydration layer, showing that applying electric fields across a nanoparticle or a nanopore can lead to close to 2 orders of magnitude difference in response times of water polarization at opposite surfaces.
Book ChapterDOI
Molecular dynamics simulation of membrane proteins.
Jingwei Weng,Wenning Wang +1 more
TL;DR: In this chapter, a survey of the current methods and technique issues for setting up and running simulations of membrane proteins is provided.
Journal ArticleDOI
How Heterogeneous Are Trehalose/Glycerol Cryoprotectant Mixtures? A Combined Time-Resolved Fluorescence and Computer Simulation Investigation.
Sandipa Indra,Ranjit Biswas +1 more
TL;DR: This work provides the first insight into the molecular motions and interspecies interaction in a representative Cryoprotectant mixture, and stimulates further study to investigate the interconnection between cryoprotection and dynamic heterogeneity.
Journal ArticleDOI
Hiding in the Crowd: Spectral Signatures of Overcoordinated Hydrogen-Bond Environments.
Tobias Morawietz,Andres S. Urbina,Patrick K. Wise,Xiangen Wu,Wanjun Lu,Dor Ben-Amotz,Thomas E. Markland +6 more
TL;DR: It is shown that overcoordinated hydrogen bond environments can be identified in both the ambient and supercooled regimes of liquid water by combining experimental Raman multivariate curve resolution measurements and machine learning accelerated quantum simulations and is found that OH groups appearing in spectral regions usually associated with non-hydrogen-bonded species actually correspond to hydrogen bonds formed in overcoordinate environments.
Journal ArticleDOI
Microstructure of nonideal methanol binary liquid mixtures
Ilham Essafri,Aziz Ghoufi +1 more
TL;DR: The nonideality of binary mixtures is considered and the fact that the prepeak observed in the structure factor is independent of the degree of heterogeneity, but is connected to the presence of cyclic clusters is shed light.