Implicit solvent simulations of peptide interactions with anionic lipid membranes

Themis Lazaridis

doi:10.1002/prot.20358

journal article Open Access Dec 17, 2004

Implicit solvent simulations of peptide interactions with anionic lipid membranes

Themis Lazaridis

Proteins: Structure, Function, and Bioinformatics Vol. 58 No. 3 pp. 518-527 · Wiley

View at Publisher Save 10.1002/prot.20358

Abstract

AbstractA recently developed implicit membrane model (IMM1) is supplemented with a Gouy–Chapman term describing counterion‐screened electrostatic interactions of a solute with negatively charged membrane lipids. The new model is tested on peptides that bind to anionic membranes. Pentalysine binds just outside the plane of negative charge, whereas Lys‐Phe peptides insert their aromatic rings into the hydrophobic core. Melittin and magainin 2 bind more strongly to anionic than to neutral membranes and in both cases insert their hydrophobic residues into the hydrocarbon core. The third domain of Antennapedia homeodomain (penetratin) binds as an α‐helix in the headgroup region. Cardiotoxin II binds strongly to anionic membranes but marginally to neutral ones. In all cases, the location and configuration of the peptides are consistent with experimental data, and the effective energy changes upon binding compare favorably with experimental binding free energies. The model opens the way to exploring the effect of membrane charge on the location, conformation, and dynamics of a large variety of biologically active peptides on membranes. Proteins 2005. © 2004 Wiley‐Liss, Inc.

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References

Details

Published: Dec 17, 2004
Vol/Issue: 58(3)
Pages: 518-527
License: View

Authors

T

Themis Lazaridis

Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138; Committee on Higher Degrees in Biophysics, Harvard University Cambridge, MA 02138; Department of Chemistry, City College of New York, Convent Avenue at 138th Street, New York, NY 10031; and Laboratoire de Chimie Biophysique Institut le Bel, Université Louis Pasteur, 4 Rue Blaise Pascal, 67000 Strasbourg, France

Cite This Article

Themis Lazaridis (2004). Implicit solvent simulations of peptide interactions with anionic lipid membranes. Proteins: Structure, Function, and Bioinformatics, 58(3), 518-527. https://doi.org/10.1002/prot.20358

Implicit solvent simulations of peptide interactions with anionic lipid membranes

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