English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Headgroup Structure and Cation Binding in Phosphatidylserine Lipid Bilayers

Antila, H., Buslaev, P., Favela-Rosales, F., Mendes Ferreira, T., Gushchin, I., Javanainen, M., et al. (2019). Headgroup Structure and Cation Binding in Phosphatidylserine Lipid Bilayers. The Journal of Physical Chemistry B, 123(43), 9066-9079. doi:10.1021/acs.jpcb.9b06091.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0004-CB18-D Version Permalink: http://hdl.handle.net/21.11116/0000-0005-1F3D-6
Genre: Journal Article

Files

show Files
hide Files
:
Manuscript.pdf (Publisher version), 7MB
 
File Permalink:
-
Name:
Manuscript.pdf
Description:
-
Visibility:
Restricted (Max Planck Institute of Colloids and Interfaces, MTKG; )
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
Article.pdf (Publisher version), 3MB
 
File Permalink:
-
Name:
Article.pdf
Description:
-
Visibility:
Restricted (Max Planck Institute of Colloids and Interfaces, MTKG; )
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Antila, Hanne1, Author              
Buslaev, Pavel, Author
Favela-Rosales, Fernando, Author
Mendes Ferreira, Tiago, Author
Gushchin, Ivan, Author
Javanainen, Matti, Author
Kav, Batuhan2, Author              
Madsen, Jesper J., Author
Melcr, Josef, Author
Miettinen, Markus S.1, Author              
Määttä, Jukka, Author
Nencini, Ricky, Author
Ollila, O.H. Samuli, Author
Piggot, Thomas J, Author
Affiliations:
1Markus Miettinen, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_3070372              
2Thomas Weikl, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_1863330              

Content

show
hide
Free keywords: -
 Abstract: Phosphatidylserine (PS) is a negatively charged lipid type commonly found in eukaryotic membranes, where it interacts with proteins via nonspecific electrostatic interactions as well as via specific binding. Moreover, in the presence of calcium ions, PS lipids can induce membrane fusion and phase separation. Molecular details of these phenomena remain poorly understood, partly because accurate models to interpret the experimental data have not been available. Here we gather a set of previously published experimental NMR data of C–H bond order parameter magnitudes, |S CH |, for pure PS and mixed PS:PC (phosphatidylcholine) lipid bilayers, and augment this data set by measuring the signs of S CH in the PS headgroup using S-DROSS solid-state NMR spectroscopy. The augmented data set is then used to assess the accuracy of the PS headgroup structures in, and the cation binding to, PS-containing membranes in the most commonly used classical molecular dynamics (MD) force fields including CHARMM36, Lipid17, MacRog, Slipids, GROMOS-CKP, Berger, and variants. We show large discrepancies between different force fields, and that none of them reproduces the NMR data within experimental accuracy. However, the best MD models can detect the most essential differences between PC and PS headgroup structures. The cation binding affinity is, in line with our previous results for PC lipids, not captured correctly by any of the PS force fields. Moreover, the simulated response of PS headgroup to bound ions can differ from experiments even qualitatively. The collected experimental dataset and simulation results will pave the way for development of lipid force fields that correctly describe the biologically relevant negatively charged membranes and their interactions with ions. This work is part of the NMRlipids open collaboration project (nmrlipids.blogspot.fi).

Details

show
hide
Language(s): eng - English
 Dates: 2019-10-012019
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1021/acs.jpcb.9b06091
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry B
  Other : J. Phys. Chem. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 123 (43) Sequence Number: - Start / End Page: 9066 - 9079 Identifier: ISSN: 1520-6106