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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7 July 2024
Research Article|
July 03 2024
Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
Special Collection:
Water: Molecular Origins of its Anomalies
Kokoro Shikata
;
Kokoro Shikata
(Data curation, Investigation, Writing – original draft, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
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Kento Kasahara
;
Kento Kasahara
a)
(Conceptualization, Funding acquisition, Project administration, Supervision, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
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Nozomi Morishita Watanabe
;
Nozomi Morishita Watanabe
(Conceptualization, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
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Hiroshi Umakoshi
;
Hiroshi Umakoshi
(Conceptualization, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
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Kang Kim
;
Kang Kim
b)
(Conceptualization, Funding acquisition, Project administration, Supervision, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
b)Author to whom correspondence should be addressed: [email protected]
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Nobuyuki Matubayasi
Nobuyuki Matubayasi
c)
(Conceptualization, Funding acquisition, Project administration, Supervision, Writing – review & editing)
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
, Toyonaka, Osaka 560-8531, Japan
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b)Author to whom correspondence should be addressed: [email protected]
a)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 161, 015102 (2024)
Article history
Received:
March 13 2024
Accepted:
June 17 2024
Citation
Kokoro Shikata, Kento Kasahara, Nozomi Morishita Watanabe, Hiroshi Umakoshi, Kang Kim, Nobuyuki Matubayasi; Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures. J. Chem. Phys. 7 July 2024; 161 (1): 015102. https://doi.org/10.1063/5.0208008
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