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Cited by 276

The DOI matches its Crossref record; 75 of the 75 references it cites were found in a registry or an index.

Zwitterionic Lipid Assemblies: Molecular Dynamics Studies of Monolayers, Bilayers, and Vesicles Using a New Coarse Grain Force Field

Open access
Shinoda, Wataru, DeVane, Russell, Klein, Michael L·2010·The Journal of Physical Chemistry B
DOI 10.1021/jp9107206
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Abstract

A new coarse-grained (CG) intermolecular force field is presented for a series of zwitterionic lipids. The model is an extension of our previous work on nonionic surfactants and is designed to reproduce experimental surface/interfacial properties as well as distribution functions from all-atom molecular dynamics (MD) simulations. Using simple functional forms, the force field parameters are optimized for multiple lipid molecules, simultaneously. The resulting CG lipid bilayers have reasonable molecular areas, chain order parameters, and elastic properties. The computed surface pressure vs area (pi-A) curve for a dipalmitoyl phosphatidylcholine (DPPC) monolayer demonstrates a significant improvement over the previous CG models. The DPPC monolayer has a longer persistence length than a polyethyleneglycol (PEG) lipid monolayer, exhibiting a long-lived curved monolayer surface under negative tension. The bud ejected from an oversaturated DPPC monolayer has a large bicelle-like structure, which is different from the micellar bud formed from an oversaturated PEG lipid monolayer. We have successfully observed vesicle formation during CG-MD simulations, starting from an aggregate of dimyristoyl phosphatidylcholine (DMPC) molecules. Depending on the aggregate size, the lipid assembly spontaneously transforms into a closed vesicle or a bicelle. None of the various intermediate structures between these extremes seem to be stable. An attempt to observe fusion of two vesicles through the application of an external adhesion force was not successful. The present CG force field also supports stable multilamellar DMPC vesicles.

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Metadata

Authors
Shinoda, W., DeVane, R., & Klein, M. L.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2010-05-03
Volume
114
Issue
20
Pages
6836-6849
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp9107206
OpenAlex
W2002479689
Cited by
276
References
75
FWCI
6.73
Type
journal article
Language
en
Open access
green

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