Results 21 to 30 of about 106,996 (148)
Reorientional dynamics of water molecules in anionic hydration shells [PDF]
Proceedings of the National Academy of Sciences, 2007 Water molecule rotational dynamics within a chloride anion's first hydration shell are investigated through simulations. In contrast to recent suggestions that the ion's hydration shell is rigid during a water's reorientation, we find a labile hydration sphere, consistent with previous assessments of chloride as a weak structure breaker.
Laage, Damien, Hynes, James
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Curvature Dependence of Hydrophobic Hydration Dynamics
, 2015 We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in the first ...
Dzubiella, Joachim +2 more
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Dynamics of hydration water in proteins
General Physiology and Biophysics, 2009 Thermodynamic and transport properties of liquid water are determined essentially by inter-molecular hydrogen bonds and their dynamics. Because the molecular dynamics depends mostly on geometric constrains and dynamics of hydrogen bonds, it is shown that a simple statistics on the number of bonds, including at the vicinity of hydrophilic substrates ...
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Water Dynamics in the Hydration Shells of Biomolecules
Chemical Reviews, 2017 The structure and function of biomolecules are strongly influenced by their hydration shells. Structural fluctuations and molecular excitations of hydrating water molecules cover a broad range in space and time, from individual water molecules to larger pools and from femtosecond to microsecond time scales.
Laage, Damien +2 more
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, 2009 2H NMR spin-lattice relaxation and line-shape analyses are performed to study the temperature-dependent dynamics of water in the hydration shells of myoglobin, elastin, and ...
Herbers, C. R. +2 more
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A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields [PDF]
, 2019 A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+.
Martínez Fernández, José Manuel +5 more
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Hydration dynamics in water clusters via quantum molecular dynamics simulations [PDF]
The Journal of Chemical Physics, 2014 We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron ...
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Confined water in the low hydration regime
, 2002 Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate.
M. Rapinesi +3 more
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More than one dynamic crossover in protein hydration water [PDF]
Proceedings of the National Academy of Sciences, 2011 Studies of liquid water in its supercooled region have helped us better understand the structure and behavior of water. Bulk water freezes at its homogeneous nucleation temperature (approximately 235 K), but protein hydration water avoids this crystallization because each water molecule binds to a protein.
Mazza MG +5 more
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, 2019 Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of
Cordone, Pierpaolo +7 more
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