help button home button Biophys. J.
HOME HELP FEEDBACK SUBSCRIPTIONS ARCHIVE SEARCH TABLE OF CONTENTS
This Article
Right arrow Full Text
Right arrow Full Text (PDF)
Right arrow Alert me when this article is cited
Right arrow Alert me if a correction is posted
Services
Right arrow Similar articles in this journal
Right arrow Similar articles in PubMed
Right arrow Alert me to new issues of the journal
Right arrow Download to citation manager
Right arrow reprints & permissions
Citing Articles
Right arrow Citing Articles via HighWire
Right arrow Citing Articles via Google Scholar
Google Scholar
Right arrow Articles by Smondyrev, A. M.
Right arrow Articles by Berkowitz, M. L.
Right arrow Search for Related Content
PubMed
Right arrow PubMed Citation
Right arrow Articles by Smondyrev, A. M.
Right arrow Articles by Berkowitz, M. L.

Biophys J, April 2000, p. 1672-1680, Vol. 78, No. 4

Molecular Dynamics Simulation of Dipalmitoylphosphatidylcholine Membrane with Cholesterol Sulfate

Alexander M. Smondyrev and Max L. Berkowitz

Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 USA

Using the molecular dynamics simulation technique, we studied the changes occurring in a dipalmitoylphosphatidylcholine (DPPC):cholesterol (CH) membrane at 50 mol% sterol when cholesterol is replaced with cholesterol sulfate (CS). Our simulations were performed at constant pressure and temperature on a nanosecond time scale. We found that 1) the area per DPPC:CS heterodimer is greater than the area of the DPPC:CH heterodimer; 2) CS increases ordering of DPPC acyl chains, but to a lesser extent than CH; 3) the number of hydrogen bonds between DPPC and water is decreased in a CS-containing membrane, but CS forms more water hydrogen bonds than CH; and 4) the membrane dipole potential reverses its sign for a DPPC-CS membrane compared to a DPPC-CH bilayer. We also studied the changes occurring in lipid headgroup conformations and determined the location of CS molecules in the membrane. Our results are in good agreement with the data available from experiments.

Biophys J, April 2000, p. 1672-1680, Vol. 78, No. 4
© 2000 by the Biophysical Society   0006-3495/00/04/1672/09  $2.00


This article has been cited by other articles:


Home page
 Biophys. JHome page
S. Mennerick, M. Lamberta, H.-J. Shu, J. Hogins, C. Wang, D. F. Covey, L. N. Eisenman, and C. F. Zorumski
Effects on Membrane Capacitance of Steroids with Antagonist Properties at GABAA Receptors
Biophys. J., July 1, 2008; 95(1): 176 - 185.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
T. Rog and M. Pasenkiewicz-Gierula
Cholesterol-Sphingomyelin Interactions: A Molecular Dynamics Simulation Study
Biophys. J., November 15, 2006; 91(10): 3756 - 3767.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
E. B. Kim, N. Lockwood, M. Chopra, O. Guzman, N. L. Abbott, and J. J. de Pablo
Interactions of Liquid Crystal-Forming Molecules with Phospholipid Bilayers Studied by Molecular Dynamics Simulations
Biophys. J., November 1, 2005; 89(5): 3141 - 3158.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
O. Edholm and J. F. Nagle
Areas of Molecules in Membranes Consisting of Mixtures
Biophys. J., September 1, 2005; 89(3): 1827 - 1832.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
A. K. Sum, R. Faller, and J. J. d. Pablo
Molecular Simulation Study of Phospholipid Bilayers and Insights of the Interactions with Disaccharides
Biophys. J., November 1, 2003; 85(5): 2830 - 2844.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
M. Patra, M. Karttunen, M. T. Hyvonen, E. Falck, P. Lindqvist, and I. Vattulainen
Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts Due to Truncating Electrostatic Interactions
Biophys. J., June 1, 2003; 84(6): 3636 - 3645.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
C. Hofsass, E. Lindahl, and O. Edholm
Molecular Dynamics Simulations of Phospholipid Bilayers with Cholesterol
Biophys. J., April 1, 2003; 84(4): 2192 - 2206.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
T. Rog and M. Pasenkiewicz-Gierula
Effects of Epicholesterol on the Phosphatidylcholine Bilayer: A Molecular Simulation Study
Biophys. J., March 1, 2003; 84(3): 1818 - 1826.
[Abstract] [Full Text] [PDF]


HOME HELP FEEDBACK SUBSCRIPTIONS ARCHIVE SEARCH TABLE OF CONTENTS
Copyright © 2000 by the Biophysical Society.