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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Molecular insight on the formation structure and dynamics of melatonin in an aqueous solution and at the Water-Air interface: A molecular dynamics study.
TL;DR: In this paper, the molecular structure and dynamics of melatonin molecules in the aqueous solution and at the water-air interface based on using a molecular dynamics simulation study were analyzed.
Journal ArticleDOI
Maximum probability domains for the analysis of the microscopic structure of liquids.
Federica Agostini,Giovanni Ciccotti,Giovanni Ciccotti,Andreas Savin,Andreas Savin,Rodolphe Vuilleumier,Rodolphe Vuilleumier +6 more
TL;DR: In this article, the authors introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures of liquids.
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Negligible Effect on the Structure and Vibrational Spectral Dynamics of Water Molecules Near Hydrophobic Solutes
Journal ArticleDOI
Heterogeneous Dynamical Environment at the Interface of a Protein–DNA Complex
TL;DR: Results obtained from molecular dynamics simulations of the N-terminal α-helical domain of the λ-repressor protein (in dimeric form) bound to the corresponding operator DNA show that the restricted water motion around the complex is correlated with the hydrogen bond relaxation time scale at the interface.
Journal ArticleDOI
Effects of ethanol on the secondary structure specific hydration properties of Chymotrypsin Inhibitor 2 in its folded and unfolded forms
Dayanidhi Mohanta,Madhurima Jana +1 more
TL;DR: In this article, molecular dynamics simulations were performed for the protein Chymotrypsin Inhibitor 2 in water-ethanol binary mixtures at several ethanol concentrations at two different temperatures to explore the differential role of ethanol on the hydration properties of the secondary structural segments of the protein.