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. 2013 Aug 20;18(8):10056–10080. doi: 10.3390/molecules180810056

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© 2013 by the authors; licensee MDPI, Basel, Switzerland.

This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

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Analysis of PW2 interaction with DPC micelles. (A) Relative water exposure of PW2 as function of amino acid residues, for the MD simulations in pre-build DPC micelles (closed circles) and restrained with spontaneous micelle formation (inverted triangle). (B) A DPC density profile, g(r), was generated for the center of mass of each amino acid side chain as a function of selected DPC atoms: choline nitrogen (N), polar head phosphate (P), and aliphatic chain atoms C1, C6 and C12. The intensity of the first density peak was plotted as a function of the DPC atom for each MD simulation. The symbols are the same for panel A. The DPC structure illustrates the position of each DPC atom.