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 Maddox, M. W.
Right arrow Articles by Longo, M. L.
Right arrow Search for Related Content
PubMed
Right arrow PubMed Citation
Right arrow Articles by Maddox, M. W.
Right arrow Articles by Longo, M. L.

Biophys J, January 2002, p. 244-263, Vol. 82, No. 1

A Monte Carlo Study of Peptide Insertion into Lipid Bilayers: Equilibrium Conformations and Insertion Mechanisms

Michael W. Maddox and Marjorie L. Longo

Department of Chemical Engineering and Materials Science, University of California, Davis, California 95616 USA

The membrane insertion behavior of two peptides, Magainin2 and M2delta , was investigated by applying the Monte Carlo simulation technique to a theoretical model. The model included many novel aspects, such as a new semi-empirical lipid bilayer model and a new set of semi-empirical transfer energies, which reproduced the experimental insertion behavior of Magainin2 and M2delta without parameter fitting. Additionally, we have taken into account diminished internal (intramolecular) hydrogen bonding at the N- and C-termini of helical peptides. All simulations were carried out at 305 K, above the membrane thermal phase transition temperature, and at pH 7.0. The peptide equilibrium conformations are discussed for a range of bilayers with tail polarities varying from octanol-like to alkane-like. Probability distributions of the individual amino-acid-residue positions show the dynamic nature of these equilibrium conformations. Two different insertion mechanisms for M2delta , and a translocation mechanism for Magainin2, are described. A study of the effect of bilayer thickness on M2delta insertion suggests a critical thickness above which insertion is unfavorable. Additionally, we did not need to use an orientational potential or array of hard cylinders to persuade M2delta to insert perpendicular to the membrane surface. Instead, we found that diminished internal hydrogen bonding in the helical conformation anchored the termini in the headgroups and resulted in a nearly perpendicular orientation.

Biophys J, January 2002, p. 244-263, Vol. 82, No. 1
© 2002 by the Biophysical Society   0006-3495/02/01/244/20  $2.00


This article has been cited by other articles:


Home page
 Biophys. JHome page
M. B. Ulmschneider, J. P. Ulmschneider, M. S. P. Sansom, and A. Di Nola
A Generalized Born Implicit-Membrane Representation Compared to Experimental Insertion Free Energies
Biophys. J., April 1, 2007; 92(7): 2338 - 2349.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
M. B. Ulmschneider, M. S. P. Sansom, and A. Di Nola
Evaluating Tilt Angles of Membrane-Associated Helices: Comparison of Computational and NMR Techniques
Biophys. J., March 1, 2006; 90(5): 1650 - 1660.
[Abstract] [Full Text] [PDF]

Home page
 Proc. Natl. Acad. Sci. USAHome page
W. Im and C. L. Brooks III
Chemical Theory and Computation Special Feature: Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations
PNAS, May 10, 2005; 102(19): 6771 - 6776.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
S. A. Pandit, E. Jakobsson, and H. L. Scott
Simulation of the Early Stages of Nano-Domain Formation in Mixed Bilayers of Sphingomyelin, Cholesterol, and Dioleylphosphatidylcholine
Biophys. J., November 1, 2004; 87(5): 3312 - 3322.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
S. A. Pandit, S. Vasudevan, S. W. Chiu, R. J. Mashl, E. Jakobsson, and H. L. Scott
Sphingomyelin-Cholesterol Domains in Phospholipid Membranes: Atomistic Simulation
Biophys. J., August 1, 2004; 87(2): 1092 - 1100.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
D. L. Mobley, D. L. Cox, R. R. P. Singh, M. W. Maddox, and M. L. Longo
Modeling Amyloid {beta}-Peptide Insertion into Lipid Bilayers
Biophys. J., June 1, 2004; 86(6): 3585 - 3597.
[Abstract] [Full Text] [PDF]

Home page
 Proc. Natl. Acad. Sci. USAHome page
A. Aksimentiev and K. Schulten
Extending molecular modeling methodology to study insertion of membrane nanopores
PNAS, March 30, 2004; 101(13): 4337 - 4338.
[Full Text] [PDF]

Home page
 Biophys. JHome page
A. Kessel, D. Shental-Bechor, T. Haliloglu, and N. Ben-Tal
Interactions of Hydrophobic Peptides with Lipid Bilayers: Monte Carlo Simulations with M2{delta}
Biophys. J., December 1, 2003; 85(6): 3431 - 3444.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
A. Kessel, T. Haliloglu, and N. Ben-Tal
Interactions of the M2{delta} Segment of the Acetylcholine Receptor with Lipid Bilayers: A Continuum-Solvent Model Study
Biophys. J., December 1, 2003; 85(6): 3687 - 3695.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
V. Pata and N. Dan
The Effect of Chain Length on Protein Solubilization in Polymer-Based Vesicles (Polymersomes)
Biophys. J., October 1, 2003; 85(4): 2111 - 2118.
[Abstract] [Full Text] [PDF]

Home page
 Biophys. JHome page
M. W. Maddox and M. L. Longo
Conformational Partitioning of the Fusion Peptide of HIV-1 gp41 and Its Structural Analogs in Bilayer Membranes
Biophys. J., December 1, 2002; 83(6): 3088 - 3096.
[Abstract] [Full Text] [PDF]


HOME HELP FEEDBACK SUBSCRIPTIONS ARCHIVE SEARCH TABLE OF CONTENTS
Copyright © 2002 by the Biophysical Society.