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
More filters
Journal ArticleDOI
How strongly does trehalose interact with lysozyme in the solid state? Insights from molecular dynamics simulation and inelastic neutron scattering.
Adrien Lerbret,Frédéric Affouard,Alain Hédoux,Stefanie Krenzlin,Stefanie Krenzlin,Juergen Siepmann,Juergen Siepmann,Marie-Claire Bellissent-Funel,Marc Descamps +8 more
TL;DR: The results suggest that the stabilizing efficiency of trehalose arises from its ability to increase the number of HBs form by proteins in the dry state and make the HBs formed by water with proteins stable on long (>ns) time scales.
Journal ArticleDOI
Deconstructing Classical Water Models at Interfaces and in Bulk
TL;DR: In this article, the potential of the SPC/E water model is divided into short and long ranged parts, and the short ranged parts define a minimal reference network model that captures very well the structure of the local hydrogen bond network in bulk water while ignoring effects of the remaining long ranged interactions.
Journal ArticleDOI
Local initiation conditions for water autoionization
Mahmoud Moqadam,Anders Lervik,Enrico Riccardi,Vishwesh Venkatraman,Bjørn K. Alsberg,Titus S. van Erp,Titus S. van Erp +6 more
TL;DR: This work investigated the self-ionization of water at room temperature by rare-event ab initio molecular dynamics and obtained autoionization rates and activation energies in good agreement with experiments and identified anomalies in the water structure that act as initiators of the reaction.
Journal ArticleDOI
Dynamics of the Water Hydrogen Bond Network at Ionic, Nonionic, and Hydrophobic Interfaces in Nanopores and Reverse Micelles
TL;DR: The results indicate a universal slowdown in rotational and hydrogen bond dynamics at the interface relative to bulk water, and the rotational jump hydrogen bond exchange mechanism is shown to be robust and universal, even for this variety of interfaces.
Journal ArticleDOI
Computer simulation studies of water states in perfluoro polyether reverse micelles: Effects of changing the counterion
Sanjib Senapati,Max L. Berkowitz +1 more
TL;DR: In this article, molecular dynamics computer simulations were performed to study the effect of counterions on the structural and dynamical properties of a water pool enclosed by a reverse micelle containing ionic surfa...