Results 31 to 40 of about 106,996 (148)

Cooperative slowdown of water rotation near densely charged ions is intense but short-ranged [PDF]

, 2013
Accepted manuscript versionWe investigate the reorientation dynamics of water at 300 K in solutions of magnesium sulfate and cesium chloride from classical atomistic molecular dynamics simulations using the “simple water model with four sites and ...
Lipowsky, Reinhard, Vila Verde, A.
core   +1 more source

Glass transition in biomolecules and the liquid-liquid critical point of water

, 2006
Using molecular dynamics simulations, we investigate the relation between the dynamic transitions of biomolecules (lysozyme and DNA) and the dynamic and thermodynamic properties of hydration water.
A. L. Tournier, E. Lindahl, H. E. Stanley, J. M. Zanotti, L. Xu, M. G. Mazza, M. Tarek, M. A. Anisimov, Pradeep Kumar, S. Sastry, S. V. Buldyrev, S.-H. Chen, W. Doster, Z. Yan   +13 more
core   +1 more source

Testing the effects of basic numerical implementations of water migration on models of subduction dynamics [PDF]

, 2014
Subduction of oceanic lithosphere brings water into the Earth's upper mantle. Previous numerical studies have shown how slab dehydration and mantle hydration can impact the dynamics of a subduction system by allowing a more vigorous ...
M. E. T. Quinquis, S. J. H. Buiter
core   +1 more source

Depolarized light scattering and dielectric response of a peptide dissolved in water

, 2013
The density and orientational relaxation of bulk water can be separately studied by depolarized light scattering (DLS) and dielectric spectroscopy (DS), respectively.
Fioretto, Daniele, Martin, Daniel R., Matyushov, Dmitry V.   +2 more
core   +1 more source

Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions [PDF]

, 2012
Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike
Abbamonte, Peter, Coridan, Robert H., Lai, Ghee Hwee, Schmidt, Nathan W., Wong, Gerard C. L.   +4 more
core   +1 more source

Anomalously Rapid Hydration Water Diffusion Dynamics Near DNA Surfaces [PDF]

Journal of the American Chemical Society, 2015
The emerging Overhauser effect dynamic nuclear polarization (ODNP) technique measures the translational mobility of water within the vicinity (5-15 Å) of preselected sites. The work presented here expands the capabilities of the ODNP technique and illuminates an important, previously unseen, property of the translational diffusion dynamics of water at ...
Franck, John M, Ding, Yuan, Stone, Katherine, Qin, Peter Z, Han, Songi   +4 more
openaire   +4 more sources

Ultrafast Vibrational Spectroscopy of Aqueous Solution of Methylamine from First Principles MD Simulations [PDF]

, 2017
We performed Car-Parrinello molecular dynamics (CPMD) simulations of deuterated aqueous solution of methylamine (MA) to investigate the structure, dynamics and time dependent vibrational spectra of water molecules in the first solvation shell.
Asatoor, Asbury, Baba, Bakker, Bakker, Balasubramanian, Becke, Ben-Naim, Biswas, Blau, Bogolubov, Bratos, Brehm, Canchi, Car, Chakraborty, Chakraborty, Chandra, Chandra, Cramer, Dar, Ding, Duboué-Dijon, Dunn, Eaves, Fecko, Fecko, Fedotova, Finkenstadt, Fogarty, Gale, Grimme, Grimme, Hesske, Hofer, Hohenberg, Hoover, Hutter, Jones, Kohn, Kropman, Kropman, Kruchinin, Kusalik, Laenen, Laenen, Lawrence, Lawrence, Lawrence, Lee, Lee, Liu, Loparo, Luzar, Luzar, Lv, Lyles, Mallik, Mallik, Mallik, Martyna, Meng, Morgantini, Munson, Møller, Nibbering, Nienhuys, Nosé, Oostenbrink, Pakoulev, Park, Rao, Rapaport, Reichardt, Rey, Rini, Rizzo, Roberts, Schayer, Schmidt, Semparithi, Skinner, Steiner, Sánchez-Lozano, Tan, Tannor, Teilum, Timasheff, Troullier, Tuckerman, Vela-Arevalo, Wang, Wolff, Woutersen, Woutersen, Woutersen, Xiao, Xu, Xu, Yadav, Zeisel, Zhang, Zhong, Zhou   +103 more
core   +1 more source

The Boson peak in supercooled water [PDF]

, 2013
We perform extensive molecular dynamics simulations of the TIP4P/2005 model of water to investigate the origin of the Boson peak reported in experiments on supercooled water in nanoconfined pores, and in hydration water around proteins.
Kumar, Pradeep, Pettersson, Lars G. M., Schlesinger, Daniel, Stanley, H. E., Wikfeldt, K. Thor   +4 more
core   +2 more sources

Translational Hydration Water Dynamics Drives the Protein Glass Transition [PDF]

Biophysical Journal, 2003
Experimental and computer simulation studies have revealed the presence of a glass-like transition in the internal dynamics of hydrated proteins at approximately 200 K involving an increase of the amplitude of anharmonic dynamics. This increase in flexibility has been correlated with the onset of protein activity.
Tournier, Alexander L., Xu, Jiancong, Smith, Jeremy C.   +2 more
openaire   +2 more sources

Elucidating water dynamics in MgCl 2 hydrates from molecular dynamics simulation

Solid State Sciences, 2017
The water mobility in single crystals of MgCl2 hydrates has been investigated with molecular dynamics. Standard force fields have been benchmarked for molecular dynamics simulations of MgCl2 hydrates. To provide a reliable molecular mechanics model, force fields are selected on their ability to reproduce the structure of MgCl2·6H2O at 300 K.
Hendrik Pieter Huinink, Dirk Zahn
openaire   +1 more source