Hydration of methanol in water. A DFT-based molecular dynamics study [PDF]
, 2000 We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain ...
Baerends +27 more
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Observation of salt effects on hydration water of lysozyme in aqueous solution using terahertz time-domain spectroscopy [PDF]
, 2013 Terahertz time-domain spectroscopy was used to investigate the salt effect of ammonium sulfate on the dynamics of hydration water of lysozyme in aqueous solution.
Aoki Katsuyoshi +4 more
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Hydration Water, Charge Transport and Protein Dynamics [PDF]
Journal of Biological Physics, 2001 The hydration water of proteins is essential to biological activity but its properties are not yet fully understood. A recent study of dielectric relaxation of hydrated proteins [A. Levstik et al., Phys. Rev E.60 7604 (1999)] has found a behavior typical of a proton glass, with a glass transition of about 268 K.
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A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics [PDF]
, 2016 A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution.
Martínez Fernández, José Manuel +5 more
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Water and Backbone Dynamics in a Hydrated Protein [PDF]
Biophysical Journal, 2010 Rotational immobilization of proteins permits characterization of the internal peptide and water molecule dynamics by magnetic relaxation dispersion spectroscopy. Using different experimental approaches, we have extended measurements of the magnetic field dependence of the proton-spin-lattice-relaxation rate by one decade from 0.01 to 300 MHz for (1)H ...
Diakova, Galina +3 more
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Anisotropy in the dielectric spectrum of hydration water and its relation to water dynamics [PDF]
, 2012 Proteins, molecules, and macromolecular assemblies in water are surrounded by a nanometer-sized hydration layer with properties very different from bulk water.
Atabaki, Shireen M +11 more
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Structure, dynamics and reactions of protein hydration water [PDF]
Philosophical Transactions of the Royal Society of London. Series B: Biological Sciences, 2004 The apparent simplicity of the water molecule belies the wide range of fascinating protein phenomena in which it participates. We review recent computer simulation work on buried, internal water molecules, discussing the thermodynamics of water molecule binding and the participation of water in proton transfer reactions.
Jeremy C, Smith +4 more
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Dynamics of hydration water in protein
Journal de Physique I, 1992 Incoherent quasi-elastic neutron scattering studies of in vivo deuterated C-phycocyanin, at different levels of hydration, have been made. We show that the mobility at high temperature, (∼300 K) of the water molecules near the protein surface can be described by relatively simple models.
Bellissent-Funel, M.-C. +3 more
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Investigating hydration dependence of dynamics of confined water: Monolayer, hydration water and Maxwell–Wagner processes [PDF]
The Journal of Chemical Physics, 2008 The dynamics of water confined in silica matrices MCM-41 C10 and C18, with pore diameter of 21 and 36Å, respectively, is examined by broadband dielectric spectroscopy (10−2–109Hz) and differential scanning calorimetry for a wide temperature interval (110–340K).
Johan, Sjöström +3 more
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THz Dynamics of Nanoconfined Water by Ultrafast Optical Spectroscopy
, 2016 We investigated the vibrational dynamics and the structural relaxation of water nanoconfined in porous silica samples with pore size of 4 nm at different levels of hydration and temperature.
Bartolini, P., Taschin, A., Torre, R.
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