Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis

Shikata, Kokoro; Kikutsuji, Takuma; Yasoshima, Nobuhiro; Kim, Kang; Matubayasi, Nobuyuki

doi:10.1063/5.0148753

Cited by 2 publications

(3 citation statements)

References 53 publications

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“…From the dynamics of water molecules, the detailed states can also be clarified, such as the ordering of water molecules around polymers, − ions, , and ligand–protein complexes . The hydrogen bonds between functional groups in polymers and water molecules have also been analyzed and the relation between these hydrogen bonds and the diffusion of water molecules was discussed . The diffusion of water molecules at the interface of the aqueous liquid crystal system was reported .…”

Section: Introductionmentioning

confidence: 99%

“…41 The hydrogen bonds between functional groups in polymers and water molecules have also been analyzed and the relation between these hydrogen bonds and the diffusion of water molecules was discussed. 36 The diffusion of water molecules at the interface of the aqueous liquid crystal system was reported. 42 The rotational dynamics of water molecules have also been studied by MD simulations and were found to drive protein denaturation 43 and dominate heat conduction.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Molecular dynamics (MD) simulations are useful for studying the dynamics of water molecules interacting with organic molecules at the molecular level . From the dynamics of water molecules, the detailed states can also be clarified, such as the ordering of water molecules around polymers, − ions, , and ligand–protein complexes . The hydrogen bonds between functional groups in polymers and water molecules have also been analyzed and the relation between these hydrogen bonds and the diffusion of water molecules was discussed .…”

Section: Introductionmentioning

confidence: 99%

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Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations

Higuchi,

Saleh,

Anada

et al. 2024

J. Phys. Chem. B

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The behavior of water molecules around organic molecules has attracted considerable attention as a crucial factor influencing the properties and functions of soft matter and biomolecules. Recently, it has been suggested that the change in protein stability upon the addition of small organic molecules (osmolytes) is dominated by the change in the water dynamics caused by the osmolyte, where the dynamics of not only the directly interacting water molecules but also the long-range hydration layer affect the protein stability. However, the relation between the long-range structure of hydration water in various solutions and the water dynamics remains unclear at the molecular level. We performed density-functional tight-binding molecular dynamics simulations to elucidate the varying rotational dynamics of water molecules in 15 osmolyte solutions. A positive correlation was observed between the rotational relaxation time and our proposed normalized parameter obtained by dividing the number of hydrogen bonds between water molecules by the number of nearest-neighbor water molecules. For the 15 osmolyte solutions, an increase or a decrease in the value of the normalized parameter for the second hydration shell tended to result in water molecules with slow and fast rotational dynamics, respectively, thus illustrating the importance of the second hydration shell for the rotational dynamics of water molecules. Our simulation results are anticipated to advance the current understanding of water dynamics around organic molecules and the long-range structure of water molecules.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations

Higuchi,

Saleh,

Anada

et al. 2024

J. Phys. Chem. B

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Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

Shikata,

Kasahara,

Watanabe

et al. 2024

The Journal of Chemical Physics

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Cholesterol (Chol) plays a crucial role in shaping the intricate physicochemical attributes of biomembranes, exerting a considerable influence on water molecules proximal to the membrane interface. In this study, we conducted molecular dynamics simulations on the bilayers of two lipid species, dipalmitoylphosphatidylcholine (DPPC) and palmitoyl sphingomyelin; they are distinct with respect to the structures of the hydrogen-bond (H-bond) acceptors. Our investigation focuses on the dynamic properties and H-bonds of water molecules in the lipid-membrane systems, with a particular emphasis on the influence of Chol at varying temperatures. Notably, in the gel phase at 303 K, the presence of Chol extends the lifetimes of H-bonds of the oxygen atoms acting as H-bond acceptors within DPPC with water molecules by a factor of 1.5–2.5. In the liquid-crystalline phase at 323 K, on the other hand, H-bonding dynamics with lipid membranes remain largely unaffected by Chol. This observed shift in H-bonding states serves as a crucial key to unraveling the subtle control mechanisms governing water dynamics in lipid-membrane systems.

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Revealing the hidden dynamics of confined water in acrylate polymers: Insights from hydrogen-bond lifetime analysis

Cited by 2 publications

References 53 publications

Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations

Rotational Dynamics of Water near Osmolytes by Molecular Dynamics Simulations

Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

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