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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An insight into the binding of 6-hydroxyflavone with hen egg white lysozyme: a combined approach of multi-spectroscopic and computational studies.
TL;DR: Insight is provided into the interaction dynamics and energetics of the binding of 6HF to HEWL and the ligand 6HF is found to bind near to Trp 62 and Trp 63 residues of HewL.
Journal ArticleDOI
Calculation of the interfacial tension of the graphene-water interaction by molecular simulations.
Thibaud Dreher,Claire A. Lemarchand,Nicolas Pineau,Emeric Bourasseau,Aziz Ghoufi,Patrice Malfreyt +5 more
TL;DR: The calculation of the solid-liquid interface tension of the graphene-water interaction by using molecular simulations and the dependence of the interfacial tension on the graphene area is investigated by applying both reaction field and Ewald summation techniques.
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Choline Chloride as a Nano-Crowder Protects HP-36 from Urea-Induced Denaturation: Insights from Solvent Dynamics and Protein-Solvent Interactions.
TL;DR: In this paper, the relative accumulation of urea and choline chloride around the protein was analyzed based on the calculation of Kirkwood-Buff integrals, and additional insights were drawn from the translational and rotational dynamics of solvent molecules and hydrogen bond auto-correlation functions.
Journal ArticleDOI
Computational and experimental study of propeline: A choline chloride based deep eutectic solvent
Elisabete S. C. Ferreira,Iuliia V. Voroshylova,Nádia M. Figueiredo,Carlos M. Pereira,M. Natália D. S. Cordeiro +4 more
TL;DR: In this paper, the experimental physicochemical properties (density, viscosity and self-diffusion coefficients) were used as support in the development of a new OPLS based force field model (FFM) for propeline.
Journal ArticleDOI
Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water
TL;DR: A mixed quantum-classical model for the vibrational spectroscopy of the excess proton in isotopically dilute water that draws on frozen proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multi-state empirical valence bond proton model is developed.