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Biophys J. 2013 Mar 19;104(6):L12-4. doi: 10.1016/j.bpj.2013.02.006. Epub 2013 Mar 19.

Conformational states of melittin at a bilayer interface.

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1
Department of Physiology and Biophysics, University of California, Irvine, CA, USA.

Abstract

The distribution of peptide conformations in the membrane interface is central to partitioning energetics. Molecular-dynamics simulations enable characterization of in-membrane structural dynamics. Here, we describe melittin partitioning into dioleoylphosphatidylcholine lipids using CHARMM and OPLS force fields. Although the OPLS simulation failed to reproduce experimental results, the CHARMM simulation reported was consistent with experiments. The CHARMM simulation showed melittin to be represented by a narrow distribution of folding states in the membrane interface.

PMID:
23528098
PMCID:
PMC3602767
DOI:
10.1016/j.bpj.2013.02.006
[Indexed for MEDLINE]
Free PMC Article
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