What is “hypermobile” water?: detected in alkali halide, adenosine phosphate, and F-actin solutions by high-resolution microwave dielectric spectroscopy

Suzuki, Makoto

doi:10.1515/pac-2014-5024

Cited by 13 publications

(12 citation statements)

References 35 publications

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“…46 Thus, the faster rotational dynamics of water around PE lipids has not been verified experimentally, and the first confirmation of the faster dynamics in the present study is important. These fast water dynamics (or acceleration effect of the primary ammonium groups) seem related to the so-called "negative hydration" of ions 47 (which is likely a similar concept to "water structure breaker" 48 or "hypermobile water" 49 ), the details of which remain unclear. The knowledge gained from the present study, namely, the effect on the rotational dynamics of water in the secondary hydration shell, is essential and is expected to be quite valuable for understanding the details of "negative hydration".…”

Section: ■ Discussionmentioning

confidence: 99%

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations

et al. 2021

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Hydration states are a crucial factor that affect the self-assembly and properties of soft materials and biomolecules. Although previous experiments have revealed that the hydration state strongly depends on the chemical structure of lipid molecules, the mechanisms at the molecular level remain unknown. Classical and density-functional tight-binding (DFTB) molecular dynamics (MD) simulations are employed to determine the mechanisms underlying dissimilar water dynamics between lipid membranes with phosphatidylcholine (PC) and phosphatidylethanolamine (PE) head groups. The classical MD simulation shows that rotational relaxations of water are faster on the PE lipid than on the PC lipid, which is consistent with a previous experimental study using terahertz spectroscopy. Furthermore, DFTB-MD simulation of N(CH 3 ) 4 + and NH 4 + ions, which correspond to the different head groups in PC and PE, respectively, shows qualitative agreement with the classical MD simulation. Remarkably, the PE lipids and the NH 4 + ions break hydrogen bonds between water molecules in the secondary hydration shell. In contrast, the PC lipids and the N(CH 3 ) 4 + ions bind water molecules weakly in both the primary and secondary hydration shells and increase hydrogen bonds between water. Our atomistic simulations show that these changes in the hydrogen-bond network of water molecules cause the different rotational relaxation of water molecules between the two lipids.

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Section: ■ Discussionmentioning

confidence: 99%

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations

et al. 2021

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“…It was revealed by THz-TDS for a DNA solution [ 23 ], for protein solution in a partially aggregated form [ 27 ], as well as for sugar solutions [ 39 ]. In another work [ 40 ], high resolution microwave dielectric spectroscopy allowed revealing the co-existence of bound and hypermobile water molecules in the hydration shells of ATP and actin filaments. The explanation for this phenomenon, in our opinion, is the alteration of the water structure by energetically strong binding of water molecules in the first hydration layer, which does not allow the formation of undisturbed, normally bound water beyond the first hydration layer.…”

Section: Discussionmentioning

confidence: 99%

Hydration Shells of DNA from the Point of View of Terahertz Time-Domain Spectroscopy

Pen’kova

Шарапов

Penkov

2021

IJMS

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Hydration plays a fundamental role in DNA structure and functioning. However, the hydration shell has been studied only up to the scale of 10–20 water molecules per nucleotide. In the current work, hydration shells of DNA were studied in a solution by terahertz time-domain spectroscopy. The THz spectra of three DNA solutions (in water, 40mm MgCl2 and 150 mM KCl) were transformed using an effective medium model to obtain dielectric permittivities of the water phase of solutions. Then, the parameters of two relaxation bands related to bound and free water molecules, as well as to intermolecular oscillations, were calculated. The hydration shells of DNA differ from undisturbed water by the presence of strongly bound water molecules, a higher number of free molecules and an increased number of hydrogen bonds. The presence of 40 mM MgCl2 in the solution almost does not alter the hydration shell parameters. At the same time, 150 mM KCl significantly attenuates all the found effects of hydration. Different effects of salts on hydration cannot be explained by the difference in ionic strength of solutions, they should be attributed to the specific action of Mg2+ and K+ ions. The obtained results significantly expand the existing knowledge about DNA hydration and demonstrate a high potential for using the THz time-domain spectroscopy method.

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“…Thus, the importance of studying hydration shells was emphasized. Many studies of ATP hydration shells using various approaches were performed. − However, none of these gave a complete solution of the mentioned energetic problem.…”

Section: Introductionmentioning

confidence: 99%

Key Differences of the Hydrate Shell Structures of ATP and Mg·ATP Revealed by Terahertz Time-Domain Spectroscopy and Dynamic Light Scattering

Penkov

Pen’kova

2021

J. Phys. Chem. B

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ATP is one of the main biological molecules. Many of its biological and physicochemical properties, such as energy capacity of the phosphate bonds, significantly depend on hydration. However, the structure of the hydration shell of the ATP molecule is still a matter of discussion. In this work, the hydration shells of ATP in water and MgCl 2 solutions were examined by terahertz time-domain spectroscopy and dynamic light scattering. Terahertz spectroscopy reveals the distorted water structure in the ATP water solution displaying tightly bound water molecules, which could be explained by the hydration of phosphate groups. Upon ATP binding to a Mg 2+ ion, the situation is principally different: Instead of the distorted water structure, its arranged structure with increased hydrogen bond number is observed. Dynamic light scattering showed that the hydrodynamic diameter of ATP increases by 0.5 nm after Mg 2+ binding. Meanwhile, according the characteristics of scattering, the increase of the shell size occurs via formation of a layer with a refraction coefficient similar to water. This layer can be interpreted as hydration shell differing from unaltered water by increased number of hydrogen bonds.

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What is “hypermobile” water?: detected in alkali halide, adenosine phosphate, and F-actin solutions by high-resolution microwave dielectric spectroscopy

Cited by 13 publications

References 35 publications

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations

Rotational Dynamics of Water at the Phospholipid Bilayer Depending on the Head Groups Studied by Molecular Dynamics Simulations

Hydration Shells of DNA from the Point of View of Terahertz Time-Domain Spectroscopy

Key Differences of the Hydrate Shell Structures of ATP and Mg·ATP Revealed by Terahertz Time-Domain Spectroscopy and Dynamic Light Scattering

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