Interpretation of the low frequency response of aqueous solutions: A molecular dynamics analysis

Idrissi, A.; Damay, P.

doi:10.1016/j.jnoncrysol.2006.01.146

Cited by 11 publications

(12 citation statements)

References 15 publications

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“…The characteristic features of these spectra have been described in the literature. [66][67][68] The spectrum covers two main regions: (0-250) cm À1 and (200-800) cm À1 , which are connected with the translational and rotational motions of water molecules, respectively.…”

Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

“…6 for illustration. According to the widely accepted interpretation, [66][67][68] this translational part divides into several bands. The main band of frequency of about 50 cm À1 is assigned to the hindered translational motion due to the ''caging effect'': a water molecule moves within the cage formed by all surrounding molecules.…”

Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

“…Vibrations with approximate frequencies of B150 cm À1 , B200 cm À1 and B250 cm À1 (along the z, x and y axes of the internal coordinate system of the water molecule, 65 respectively) correspond to the contribution of the hydrogen bond. 67,68 Thus, the position of the main band partially reflects the structural changes in water.…”

Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

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Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Kuffel

Zielkiewicz

2013

Phys. Chem. Chem. Phys.

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A kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin dimer. Using the molecular dynamics method, we found that these properties are different from the ones of bulk water. The changes in structure and dynamics are visible for water beyond the first solvation layers, even for the longest analyzed distance between proteins equal to 2.0 nm. However, these changes are not always enhanced compared to the situation when only one protein surface is present. One factor that distinguishes the investigated situation from the one with a single protein is the presence of an additional electric field originating from the second protein. The tendency of vectors of dipole moments of water molecules between the proteins to follow the vectors of electric field generated by the proteins causes a distortion of the water-water hydrogen bond network. It has been shown that this distortion affects the properties of water in this region: it induces structural changes in solvation water, and leads to increased water density and increased stiffness of the water structure.

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Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

Section: (D) Dynamic Properties Of Water In the Solvation Shellmentioning

confidence: 99%

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Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Kuffel

Zielkiewicz

2013

Phys. Chem. Chem. Phys.

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“…As a continuation of this work we analyze in this paper the low frequency response of this system. In order to get information about the various intermolecular interactions to the low frequency response we calculated, using molecular dynamics simulations, the anisotropic polarizability correlation functions [9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Low frequency response of methanol/acetone mixtures: Optical Kerr effect and molecular dynamics simulations

Polok

Idrissi

Gadomski

2012

Journal of Molecular Liquids

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“…The properties of neat liquid acetone [1][2][3][4] as well as of aqueous acetone solutions [5][6][7][8][9][10][11][12] and acetone/ice systems 13,14 have been widely studied by computer simulation methods in the past two decades. For this purpose, several different potential models describing the interactions of the acetone molecules have been proposed.…”

Section: Introductionmentioning

confidence: 99%

Can existing models qualitatively describe the mixing behavior of acetone with water?

Jedlovszky

Idriss

Jancsó

2009

The Journal of Chemical Physics

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The Helmholtz free energy of neat water, neat acetone, and acetone-water mixtures of various compositions covering the acetone mole fraction range of 0.02-0.26 is calculated at 300 K by computer simulation using the method of thermodynamic integration. In the calculations the mixtures of Kirkwood-Buff force field (KBFF) acetone with both TIP4P and SPC/E water are considered. The Helmholtz free energy of mixing calculated from the free energy difference of the mixture and of the two neat phases is found to be positive at each composition considered, indicating that the studied systems are thermodynamically unstable. The range of immiscibility is estimated to extend from the acetone mole fraction value below 0.01 to about 0.28 for both model pairs. Since a previous investigation [A. Perera and F. Sokolic, J. Chem. Phys. 121, 11272 (2004)] showed that, with the exception of SPC/E water and KBFF acetone, acetone-water model pairs exhibit demixing behavior, the present result points out that currently no existing acetone model can qualitatively reproduce the phase behavior of acetone-water mixtures, i.e., the well known experimental fact that acetone is miscible with water in any proportion.

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Interpretation of the low frequency response of aqueous solutions: A molecular dynamics analysis

Cited by 11 publications

References 15 publications

Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Properties of water in the region between a tubulin dimer and a single motor head of kinesin

Low frequency response of methanol/acetone mixtures: Optical Kerr effect and molecular dynamics simulations

Can existing models qualitatively describe the mixing behavior of acetone with water?

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