The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data

Drew Marquardt; Frederick A. Heberle; Jianjun Pan; Xiaolin Cheng; Georg Pabst; Thad A. Harroun; Norbert Kučerka; John Katsaras

doi:10.1016/j.chemphyslip.2020.104892

The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data

Drew Marquardt, Frederick A. Heberle, Jianjun Pan, Xiaolin Cheng, Georg Pabst, Thad A. Harroun, Norbert Kučerka, John Katsaras

Labs & Soft Matter

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

We present the detailed structural analysis of polyunsaturated fatty acid-containing phospholipids namely, 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (PDPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC). A newly developed molecular dynamics (MD) simulation parsing scheme for lipids containing fatty acids with multiple double bonds was implemented into the scattering density profile (SDP) model to simultaneously refine differently contrasted neutron and X-ray scattering data. SDP analyses of scattering data at 30 °C yielded lipid areas of 71.1 Å² and 70.4 Å² for PDPC and SDPC bilayers, respectively, and a model free analysis of PDPC at 30 °C resulted in a lipid area of 72 Å². In addition to bilayer structural parameters, using area-constrained MD simulations we determined the area compressibility modulus, K_A, to be 246.4 mN/m, a value similar to other neutral phospholipids.

Original language	English
Article number	104892
Journal	Chemistry and Physics of Lipids
Volume	229
DOIs	https://doi.org/10.1016/j.chemphyslip.2020.104892
State	Published - Jul 2020

Funding

SANS data were collected at the Bio-SANS instrument located at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The authors also wish to acknowledge personnel support from the Center for Structural Molecular Biology, funded by the Office of Biological and Environmental Research (BER). J.K. is supported through the Scientific User Facilities Division of the Department of Energy (DOE) Office of Science, sponsored by the Basic Energy Science (BES) Program, DOE Office of Science, under Contract No. DEAC05-00OR22725. F.A.H acknowledges support from National Science Foundation grant No. MCB-1817929. D.M. acknowledges the support of the Natural Sciences and Engineering Research Council of Canada (NSERC), [funding reference number RGPIN-2018-04841]. SANS data were collected at the Bio-SANS instrument located at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The authors also wish to acknowledge personnel support from the Center for Structural Molecular Biology, funded by the Office of Biological and Environmental Research (BER). J.K. is supported through the Scientific User Facilities Division of the Department of Energy (DOE) Office of Science, sponsored by the Basic Energy Science (BES) Program, DOE Office of Science, under Contract No. DEAC05-00OR22725. F.A.H acknowledges support from National Science Foundation grant No. MCB-1817929 . D.M. acknowledges the support of the Natural Sciences and Engineering Research Council of Canada (NSERC ), [funding reference number RGPIN-2018-04841 ].

Funders	Funder number
Basic Energy Science
Center for Structural Molecular Biology
DOE Office of Science
Office of Biological and Environmental Research
National Science Foundation	MCB-1817929, 1817929
U.S. Department of Energy
Office of Science	DEAC05-00OR22725
Basic Energy Sciences
Biological and Environmental Research
Oak Ridge National Laboratory
Natural Sciences and Engineering Research Council of Canada	RGPIN-2018-04841

Keywords

MD simulations
Neutron scattering
Polyunsaturated fatty acids
X-ray scattering

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10.1016/j.chemphyslip.2020.104892

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title = "The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data",

abstract = "We present the detailed structural analysis of polyunsaturated fatty acid-containing phospholipids namely, 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (PDPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC). A newly developed molecular dynamics (MD) simulation parsing scheme for lipids containing fatty acids with multiple double bonds was implemented into the scattering density profile (SDP) model to simultaneously refine differently contrasted neutron and X-ray scattering data. SDP analyses of scattering data at 30 °C yielded lipid areas of 71.1 {\AA}2 and 70.4 {\AA}2 for PDPC and SDPC bilayers, respectively, and a model free analysis of PDPC at 30 °C resulted in a lipid area of 72 {\AA}2. In addition to bilayer structural parameters, using area-constrained MD simulations we determined the area compressibility modulus, KA, to be 246.4 mN/m, a value similar to other neutral phospholipids.",

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author = "Drew Marquardt and Heberle, {Frederick A.} and Jianjun Pan and Xiaolin Cheng and Georg Pabst and Harroun, {Thad A.} and Norbert Ku{\v c}erka and John Katsaras",

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AU - Heberle, Frederick A.

AU - Pan, Jianjun

AU - Cheng, Xiaolin

AU - Pabst, Georg

AU - Harroun, Thad A.

AU - Kučerka, Norbert

AU - Katsaras, John

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N2 - We present the detailed structural analysis of polyunsaturated fatty acid-containing phospholipids namely, 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (PDPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC). A newly developed molecular dynamics (MD) simulation parsing scheme for lipids containing fatty acids with multiple double bonds was implemented into the scattering density profile (SDP) model to simultaneously refine differently contrasted neutron and X-ray scattering data. SDP analyses of scattering data at 30 °C yielded lipid areas of 71.1 Å2 and 70.4 Å2 for PDPC and SDPC bilayers, respectively, and a model free analysis of PDPC at 30 °C resulted in a lipid area of 72 Å2. In addition to bilayer structural parameters, using area-constrained MD simulations we determined the area compressibility modulus, KA, to be 246.4 mN/m, a value similar to other neutral phospholipids.

AB - We present the detailed structural analysis of polyunsaturated fatty acid-containing phospholipids namely, 1-palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (PDPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine (SDPC). A newly developed molecular dynamics (MD) simulation parsing scheme for lipids containing fatty acids with multiple double bonds was implemented into the scattering density profile (SDP) model to simultaneously refine differently contrasted neutron and X-ray scattering data. SDP analyses of scattering data at 30 °C yielded lipid areas of 71.1 Å2 and 70.4 Å2 for PDPC and SDPC bilayers, respectively, and a model free analysis of PDPC at 30 °C resulted in a lipid area of 72 Å2. In addition to bilayer structural parameters, using area-constrained MD simulations we determined the area compressibility modulus, KA, to be 246.4 mN/m, a value similar to other neutral phospholipids.

KW - MD simulations

KW - Neutron scattering

KW - Polyunsaturated fatty acids

KW - X-ray scattering

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ER -

The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data

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Keywords

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