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• W3216176323 endingPage "118165" @default.
• W3216176323 startingPage "118165" @default.
• W3216176323 abstract "In this work, we develop molecular dynamics simulations to investigate the structural and dynamic behavior of hydrogen bonds in A6X-type peptide structures (X = D, K, and R) in the range of temperature from 150 K to 300 K. Our results show a strong structural dependence of the hydrogen bonds with the mobility of the peptides in the membrane. Such dependence can impact the formation of hydration channels in the membrane structure. Our results show that the hydrogen bond network becomes dynamic at temperatures above 240 K which makes the membrane structure more organized, with a uniform stacking of β-sheets. The density of hydrogen bonds in these materials shows up to 16–24 hydrogen bonds per nm3, which characterizes such structures with a dense and robust mesh of interactions. Our results also show that the dynamic of the hydrogen-bond network has a dependence on the polar head of the A6X peptide (X = D, K, or R)." @default.
• W3216176323 created "2021-12-06" @default.
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• W3216176323 date "2022-03-01" @default.
• W3216176323 modified "2023-09-26" @default.
• W3216176323 title "Molecular dynamics study of hydrogen bond in peptide membrane at 150–300 K" @default.
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• W3216176323 doi "https://doi.org/10.1016/j.molliq.2021.118165" @default.
• W3216176323 hasPublicationYear "2022" @default.
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