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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1021/la504082x
|2 doi
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|a pubmed25n0816.xml
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|a (DE-627)NLM244974039
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|a DE-627
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|a eng
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| 100 |
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|a Curtis, Emily M
|e verfasserin
|4 aut
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|a Phase separation behavior of mixed lipid systems at neutral and low pH
|b coarse-grained simulations with DMD/LIME
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 30.09.2015
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|a Date Revised 13.11.2018
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a We extend LIME, an intermediate resolution, implicit solvent model for phospholipids previously used in discontinuous molecular dynamics simulations of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayer formation at 325 K, to the description of the geometry and energetics of 1,2-distearoyl-sn-glycero-3-phospho-L-serine (DSPS) and 1,2-dihenarachidoyl-sn-glycero-3-phosphocholine (21PC) and mixtures thereof at both neutral and low pH at 310 K. A multiscale modeling approach is used to calculate the LIME parameters from atomistic simulation data on a mixed DPPC/DSPS system at different pH values. In the model, 17 coarse-grained sites represent DSPS and 18 coarse-grained sites represent 21PC. Each of these coarse-grained sites is classified as 1 of 9 types. LIME/DMD simulations of equimolar bilayers show the following: (1) 21PC/DSPS bilayers with and without surface area restrictions separate faster at low pH than at neutral pH, (2) 21PC/DSPS systems separate at approximately the same rate regardless of whether they are subjected to surface area restrictions, and (3) bilayers with a molar ratio of 9:1 (21PC:DSPS) phase separate to form heterogeneous domains faster at low pH than at neutral pH. Our results are consistent with experimental findings of Sofou and co-workers (Bandekar et al. Mol. Pharmaceutics, 2013, 10, 152-160; Karve et al. Biomaterials, 2010, 31, 4409-4416) that more doxorubicin is released from 21PC/DSPS liposomes at low pH than at neutral pH, presumably because greater phase separation is achieved at low pH than at neutral pH. These are the first molecular-level simulations of the phase separation in mixed lipid bilayers induced by a change in pH
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|a Journal Article
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|a Research Support, N.I.H., Extramural
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Lipid Bilayers
|2 NLM
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|a Phosphatidylcholines
|2 NLM
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|a Phosphoserine
|2 NLM
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|a 17885-08-4
|2 NLM
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|a 1,2-distearoyllecithin
|2 NLM
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| 650 |
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|a EAG959U971
|2 NLM
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| 700 |
1 |
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|a Xiao, Xingqing
|e verfasserin
|4 aut
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|a Sofou, Stavroula
|e verfasserin
|4 aut
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| 700 |
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|a Hall, Carol K
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1985
|g 31(2015), 3 vom: 27. Jan., Seite 1086-94
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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|g volume:31
|g year:2015
|g number:3
|g day:27
|g month:01
|g pages:1086-94
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|u http://dx.doi.org/10.1021/la504082x
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