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Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water

The dynamics of hydration water (HW) in 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE) was investigated by means of quasi-elastic neutron scattering (QENS) and compared with those observed in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The headgroup dynamics of DMPE was investigated...

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Autores principales: Rahman, Md. Khalidur, Yamada, Takeshi, Yamada, Norifumi L., Hishida, Mafumi, Higuchi, Yuji, Seto, Hideki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Crystallographic Association 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10449016/
https://www.ncbi.nlm.nih.gov/pubmed/37637480
http://dx.doi.org/10.1063/4.0000184
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author Rahman, Md. Khalidur
Yamada, Takeshi
Yamada, Norifumi L.
Hishida, Mafumi
Higuchi, Yuji
Seto, Hideki
author_facet Rahman, Md. Khalidur
Yamada, Takeshi
Yamada, Norifumi L.
Hishida, Mafumi
Higuchi, Yuji
Seto, Hideki
author_sort Rahman, Md. Khalidur
collection PubMed
description The dynamics of hydration water (HW) in 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE) was investigated by means of quasi-elastic neutron scattering (QENS) and compared with those observed in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The headgroup dynamics of DMPE was investigated using a mixture of tail-deuterated DMPE and D(2)O, and the QENS profiles were interpreted as consisting of three modes. The fast mode comprised the rotation of hydrogen atoms in –NH(3)(+) and –CH(2)– groups in the headgroup of DMPE, the medium-speed mode comprised fluctuations in the entire DMPE molecule, and the slow mode comprised fluctuations in the membrane. These interpretations were confirmed using molecular dynamics (MD) simulations. The HW dynamics analysis was performed on a tail-deuterated DMPE and H(2)O mixture. The QENS profiles were analyzed in terms of three modes: (1) a slow mode, identified as loosely bound HW in the DMPC membrane; (2) a medium-speed mode similar to free HW in the DMPC membrane; and (3) a fast mode, identified as rotational motion. The relaxation time for the fast mode was approximately six times shorter than that of rotational water in DMPC, consistent with the results of terahertz time-domain spectroscopy. The activation energy of medium-speed HW in DMPE differed from that of free HW in DMPC, suggesting the presence of different hydration states or hydrogen-bonded networks around the phosphocholine and phosphoethanolamine headgroups.
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spelling pubmed-104490162023-08-25 Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water Rahman, Md. Khalidur Yamada, Takeshi Yamada, Norifumi L. Hishida, Mafumi Higuchi, Yuji Seto, Hideki Struct Dyn ARTICLES The dynamics of hydration water (HW) in 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE) was investigated by means of quasi-elastic neutron scattering (QENS) and compared with those observed in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The headgroup dynamics of DMPE was investigated using a mixture of tail-deuterated DMPE and D(2)O, and the QENS profiles were interpreted as consisting of three modes. The fast mode comprised the rotation of hydrogen atoms in –NH(3)(+) and –CH(2)– groups in the headgroup of DMPE, the medium-speed mode comprised fluctuations in the entire DMPE molecule, and the slow mode comprised fluctuations in the membrane. These interpretations were confirmed using molecular dynamics (MD) simulations. The HW dynamics analysis was performed on a tail-deuterated DMPE and H(2)O mixture. The QENS profiles were analyzed in terms of three modes: (1) a slow mode, identified as loosely bound HW in the DMPC membrane; (2) a medium-speed mode similar to free HW in the DMPC membrane; and (3) a fast mode, identified as rotational motion. The relaxation time for the fast mode was approximately six times shorter than that of rotational water in DMPC, consistent with the results of terahertz time-domain spectroscopy. The activation energy of medium-speed HW in DMPE differed from that of free HW in DMPC, suggesting the presence of different hydration states or hydrogen-bonded networks around the phosphocholine and phosphoethanolamine headgroups. American Crystallographic Association 2023-08-21 /pmc/articles/PMC10449016/ /pubmed/37637480 http://dx.doi.org/10.1063/4.0000184 Text en © 2023 Author(s). https://creativecommons.org/licenses/by/4.0/All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) ).
spellingShingle ARTICLES
Rahman, Md. Khalidur
Yamada, Takeshi
Yamada, Norifumi L.
Hishida, Mafumi
Higuchi, Yuji
Seto, Hideki
Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title_full Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title_fullStr Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title_full_unstemmed Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title_short Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
title_sort quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
topic ARTICLES
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10449016/
https://www.ncbi.nlm.nih.gov/pubmed/37637480
http://dx.doi.org/10.1063/4.0000184
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