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 Moore, P. B.
Right arrow Articles by Klein, M. L.
Right arrow Search for Related Content
PubMed
Right arrow PubMed Citation
Right arrow Articles by Moore, P. B.
Right arrow Articles by Klein, M. L.

Biophys J, November 2001, p. 2484-2494, Vol. 81, No. 5

Dynamical Properties of a Hydrated Lipid Bilayer from a Multinanosecond Molecular Dynamics Simulation

Preston B. Moore, Carlos F. Lopez, and Michael L. Klein

Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104 USA

A fully hydrated dimiristoylphosphatidylcholine (DMPC) bilayer has been studied by a molecular dynamics simulation. The system, which consisted of 64 DMPC molecules and 1792 water molecules, was run in the NVE ensemble at a temperature of 333 K for a total of 10 ns. The resulting trajectory was used to analyze structural and dynamical quantities. The electron density, bilayer spacing, and order parameters (SCD), based on the AMBER forcefield and SPCE water model are in good agreement with previous calculations and experimental data. The simulation reveals evidence for two types of lateral diffusive behavior: cage hopping and that of a two-dimensional liquid. The lateral diffusion coefficient is 8 × 10-8 cm2/s. We characterize the rotational motion, and find that the lipid tail rotation (Drot_tail = -0.04 rad2/ns) is slower then the head group rotation (Drot_hg = 2.2 rad2/ns), which is slower than the overall in plane (Drot = 3.2 rad2/ns) for the lipid molecule.

Biophys J, November 2001, p. 2484-2494, Vol. 81, No. 5
© 2001 by the Biophysical Society   0006-3495/01/11/2484/11  $2.00


This article has been cited by other articles:


Home page
 Biophys. JHome page
W. Shinoda, K. Shinoda, T. Baba, and M. Mikami
Molecular Dynamics Study of Bipolar Tetraether Lipid Membranes
Biophys. J., November 1, 2005; 89(5): 3195 - 3202.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
E. Falck, M. Patra, M. Karttunen, M. T. Hyvonen, and I. Vattulainen
Response to Comment by Almeida et al.: Free Area Theories for Lipid Bilayers--Predictive or Not?
Biophys. J., July 1, 2005; 89(1): 745 - 752.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
Z. Liu, Y. Xu, and P. Tang
Molecular Dynamics Simulations of C2F6 Effects on Gramicidin A: Implications of the Mechanisms of General Anesthesia
Biophys. J., June 1, 2005; 88(6): 3784 - 3791.
[Abstract] [Full Text] [PDF]

Home page
 Proc. Natl. Acad. Sci. USAHome page
M. F. Roberts and A. G. Redfield
Phospholipid bilayer surface configuration probed quantitatively by 31P field-cycling NMR
PNAS, December 7, 2004; 101(49): 17066 - 17071.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
F. Y. Jiang, Y. Bouret, and J. T. Kindt
Molecular Dynamics Simulations of the Lipid Bilayer Edge
Biophys. J., July 1, 2004; 87(1): 182 - 192.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
P. M. Kasson and V. S. Pande
Molecular Dynamics Simulation of Lipid Reorientation at Bilayer Edges
Biophys. J., June 1, 2004; 86(6): 3744 - 3749.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
J. Ulander and A. D. J. Haymet
Permeation Across Hydrated DPPC Lipid Bilayers: Simulation of the Titrable Amphiphilic Drug Valproic Acid
Biophys. J., December 1, 2003; 85(6): 3475 - 3484.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
R. DeVane, C. Ridley, R. W. Larsen, B. Space, P. B. Moore, and S. I. Chan
A Molecular Dynamics Method for Calculating Molecular Volume Changes Appropriate for Biomolecular Simulation
Biophys. J., November 1, 2003; 85(5): 2801 - 2807.
[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
R. A. Bockmann, A. Hac, T. Heimburg, and H. Grubmuller
Effect of Sodium Chloride on a Lipid Bilayer
Biophys. J., September 1, 2003; 85(3): 1647 - 1655.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
D. P. Tieleman and J. Bentz
Molecular Dynamics Simulation of the Evolution of Hydrophobic Defects in One Monolayer of a Phosphatidylcholine Bilayer: Relevance for Membrane Fusion Mechanisms
Biophys. J., September 1, 2002; 83(3): 1501 - 1510.
[Abstract] [Full Text] [PDF]


HOME HELP FEEDBACK SUBSCRIPTIONS ARCHIVE SEARCH TABLE OF CONTENTS
Copyright © 2001 by the Biophysical Society.