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Bonhenry D, Tarek M, Dehez F. Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane. J Chem Theory Comput. 2013;9(12):5675-84doi: 10.1021/ct400576e.
Bonhenry, D., Tarek, M., & Dehez, F. (2013). Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane. Journal of chemical theory and computation, 9(12), 5675-84. https://doi.org/10.1021/ct400576e
Bonhenry, Daniel, et al. "Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane." Journal of chemical theory and computation vol. 9,12 (2013): 5675-84. doi: https://doi.org/10.1021/ct400576e
Bonhenry D, Tarek M, Dehez F. Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane. J Chem Theory Comput. 2013 Dec 10;9(12):5675-84. doi: 10.1021/ct400576e. Epub 2013 Nov 23. PMID: 26592298.
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J Chem Theory Comput. 2013 Dec 10;9(12):5675-84. doi: 10.1021/ct400576e. Epub 2013 Nov 23.

Effects of Phospholipid Composition on the Transfer of a Small Cationic Peptide Across a Model Biological Membrane.

Journal of chemical theory and computation

Daniel Bonhenry, Mounir Tarek, François Dehez

Affiliations

  1. Université de Lorraine, SRSMC, UMR 7565 , Vandoeuvre-lès-Nancy, F-54500, France.
  2. CNRS, SRSMC, UMR 7565 , Vandoeuvre-lès-Nancy, F-54500, France.

PMID: 26592298 DOI: 10.1021/ct400576e

Abstract

The transfer of a lysine amino acid analogue across phospholipid membrane models was investigated using molecular-dynamics simulations. The evolution of the protonation state of this small peptide as a function of its position inside the membrane was studied by determining the local pKa by means of free-energy calculations. Permeability and mean-first-passage time were evaluated and showed that the transfer occurs on the submillisecond time scale. Comparative studies were conducted to evaluate changes in the pKa arising from differences in the phospholipid chemical structure. We compared, hence, the effect of an ether vs an ester linkage of the lipid headgroup as well as linear vs branched lipid tails. The study reveals that protonated lysine residues can be buried further inside an ether lipid membrane than an ester lipid membrane, while branched lipids are found to stabilize less the charged form compared to their unbranched lipid chain counterparts.

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