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A Monte Carlo study of peptide insertion into lipid bilayers: equilibrium conformations and insertion mechanisms.
Maddox MW
,
Longo ML
.
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The membrane insertion behavior of two peptides, Magainin2 and M2 delta, 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 M2 delta 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 M2 delta, and a translocation mechanism for Magainin2, are described. A study of the effect of bilayer thickness on M2 delta 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 M2 delta 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.
Baumgärtner,
Insertion and hairpin formation of membrane proteins: a Monte Carlo study.
1996, Pubmed
Baumgärtner,
Insertion and hairpin formation of membrane proteins: a Monte Carlo study.
1996,
Pubmed
Bechinger,
Biophysical investigations of membrane perturbations by polypeptides using solid-state NMR spectroscopy (review).
2000,
Pubmed
Bechinger,
Orientations of amphipathic helical peptides in membrane bilayers determined by solid-state NMR spectroscopy.
1991,
Pubmed
,
Xenbase
Belohorcová,
Structure and dynamics of an amphiphilic peptide in a lipid bilayer: a molecular dynamics study.
1997,
Pubmed
Ben-Shaul,
Statistical thermodynamic analysis of peptide and protein insertion into lipid membranes.
1996,
Pubmed
Bernèche,
Molecular dynamics simulation of melittin in a dimyristoylphosphatidylcholine bilayer membrane.
1998,
Pubmed
Biggin,
Interactions of alpha-helices with lipid bilayers: a review of simulation studies.
1999,
Pubmed
Cantor,
Solute modulation of conformational equilibria in intrinsic membrane proteins: apparent "cooperativity" without binding.
1999,
Pubmed
Carr,
Influenza hemagglutinin is spring-loaded by a metastable native conformation.
1997,
Pubmed
Channareddy,
Direct determination of hydration in the interdigitated and ripple phases of dihexadecylphosphatidylcholine: hydration of a hydrophobic cavity at the membrane/water interface.
1999,
Pubmed
Chou,
Statistical thermodynamics of membrane bending-mediated protein-protein attractions.
2001,
Pubmed
Dan,
Effect of lipid characteristics on the structure of transmembrane proteins.
1998,
Pubmed
Dan,
Formation of ordered domains in membrane-bound DNA.
1996,
Pubmed
Efremov,
A solvent model for simulations of peptides in bilayers. I. Membrane-promoting alpha-helix formation.
1999,
Pubmed
Efremov,
A solvent model for simulations of peptides in bilayers. II. Membrane-spanning alpha-helices.
1999,
Pubmed
,
Xenbase
Engelman,
The spontaneous insertion of proteins into and across membranes: the helical hairpin hypothesis.
1981,
Pubmed
Engelman,
Identifying nonpolar transbilayer helices in amino acid sequences of membrane proteins.
1986,
Pubmed
Gregoret,
Novel method for the rapid evaluation of packing in protein structures.
1990,
Pubmed
Griffith,
Shape of the hydrophobic barrier of phospholipid bilayers (evidence for water penetration in biological membranes).
1974,
Pubmed
Ho,
Hydration and order in lipid bilayers.
1995,
Pubmed
Jacobs,
The nature of the hydrophobic binding of small peptides at the bilayer interface: implications for the insertion of transbilayer helices.
1989,
Pubmed
Jain,
Effect of tryptophan derivatives on the phase properties of bilayers.
1985,
Pubmed
Kersh,
The M2 delta transmembrane domain of the nicotinic cholinergic receptor forms ion channels in human erythrocyte membranes.
1989,
Pubmed
Klotz,
Stability of an amide-hydrogen bond in an apolar environment.
1968,
Pubmed
Krescheck,
The thermodynamics of transfer of amides from an apolar to an aqueous solution.
1969,
Pubmed
Longo,
Interaction of the influenza hemagglutinin fusion peptide with lipid bilayers: area expansion and permeation.
1997,
Pubmed
McIntosh,
Contributions of hydration and steric (entropic) pressures to the interactions between phosphatidylcholine bilayers: experiments with the subgel phase.
1993,
Pubmed
Milik,
Spontaneous insertion of polypeptide chains into membranes: a Monte Carlo model.
1992,
Pubmed
Milik,
Insertion of peptide chains into lipid membranes: an off-lattice Monte Carlo dynamics model.
1993,
Pubmed
,
Xenbase
Milik,
A Monte Carlo model of fd and Pf1 coat proteins in lipid membranes.
1995,
Pubmed
Nicol,
Effect of phospholipid composition on an amphipathic peptide-mediated pore formation in bilayer vesicles.
2000,
Pubmed
Reynolds,
Empirical correlation between hydrophobic free energy and aqueous cavity surface area.
1974,
Pubmed
Richards,
Areas, volumes, packing and protein structure.
1977,
Pubmed
Rose,
Hydrophobicity of amino acid residues in globular proteins.
1985,
Pubmed
Roseman,
Hydrophilicity of polar amino acid side-chains is markedly reduced by flanking peptide bonds.
1988,
Pubmed
Roseman,
Hydrophobicity of the peptide C=O...H-N hydrogen-bonded group.
1988,
Pubmed
White,
Membrane fusion.
1992,
Pubmed
Zasloff,
Magainins, a class of antimicrobial peptides from Xenopus skin: isolation, characterization of two active forms, and partial cDNA sequence of a precursor.
1987,
Pubmed
,
Xenbase
Zhou,
15N NMR study of the ionization properties of the influenza virus fusion peptide in zwitterionic phospholipid dispersions.
2000,
Pubmed