1. Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures.
- Author
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Shikata, Kokoro, Kasahara, Kento, Watanabe, Nozomi Morishita, Umakoshi, Hiroshi, Kim, Kang, and Matubayasi, Nobuyuki
- Subjects
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MOLECULES , *MOLECULAR dynamics , *CHOLESTEROL , *BILAYER lipid membranes , *BIOLOGICAL membranes , *MEMBRANE lipids - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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