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- W3025177572 abstract "Abstract The vibrational spectra of interfacial water at phospholipid bilayers is critical to the understanding of cell membrane functions. In this work, we employ molecular dynamics simulations to explore simultaneous responses in both mid- and far-Infrared (IR) spectra of water at the interface with 3-palmitoyl-2-oleoyl- d -glycero-1-phosphatidyl choline (POPC) bilayers. Our results show that the interfacial water can exhibit both a red shift in the mid-IR region for the O–H stretching mode and a blue shift in the far-IR region due to the vibrational mode of water-water hydrogen bonds (HBs). More interestingly, our simulation results reveal that such shifts in both mid- and far-IR regions are essentially induced by the interfacial water molecules that form HBs with the POPC. In particular, the HBs between the interfacial water and the POPC are strong, especially for those with the non-bridging oxygen atoms connecting the phosphorus atom. Such preferential leads to the considerably enhanced HB strength which in return promotes shifts in the mid- and far-IR regions." @default.
- W3025177572 created "2020-05-21" @default.
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- W3025177572 date "2020-08-01" @default.
- W3025177572 modified "2023-10-04" @default.
- W3025177572 title "Hydrogen bond-induced responses in mid- and far-infrared spectra of interfacial water at phospholipid bilayers" @default.
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- W3025177572 doi "https://doi.org/10.1016/j.fluid.2020.112626" @default.
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