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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Proteins in amorphous saccharide matrices: structural and dynamical insights on bioprotection.
TL;DR: A picture is presented, which suggests that protein bioprotection can be explained in terms of a strong coupling of the biomolecule surface to the matrix via extended hydrogen-bond networks, whose properties are defined by all components of the systems, and are strongly dependent on water content.
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Nanoconfined Water Dynamics in Multilayer Graphene Nanopores
TL;DR: Water dynamics in frictionless carbon nanotubes and across ultrathin graphene nanopores have been extensively studied in this article, where the fundamental properties of nanoconfined water in multilayer gr...
Journal ArticleDOI
Structure and stretching dynamics of water molecules around an amphiphilic amide from FPMD simulations: A case study of N,N-dimethylformamide
Aritri Biswas,Bhabani S. Mallik +1 more
TL;DR: In this article, the authors employed first principles molecular dynamics methods to simulate an aqueous solution of DMF using PBE functional with Grimme's D3 dispersion correction at 330 K. The authors calculated various structural and dynamical properties along with vibrational stretching frequency of water molecules to understand heterogeneously affected water molecules by an amphiphilic amide molecule.
Journal ArticleDOI
Microscopic Investigation of the Hydration Properties of Cyclodextrin and Its Substituted Forms
TL;DR: Simulation of aqueous solutions of beta-cyclodextrin and its two methyl-substituted forms reveal that the translational and rotational motions of water present either in the hydration layers or in the cavities of these macrocyclic molecules are slower than that of pure bulk water.
Journal ArticleDOI
Hydrotropic Solubilization of Sparingly Soluble Riboflavin Drug Molecule in Aqueous Nicotinamide Solution.
Shubhadip Das,Sandip Paul +1 more
TL;DR: The analyses of orientation distributions and distance measurements reveal that the riboflavin and nicotinamide molecules form 1:2 sandwich complexes, and the negative Flory-Huggins interaction parameter value suggests the favorable interactions between the hydrotrope and drug molecules.