Allison N. Dickey, Roland Faller Biophysical Journal

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Presentation transcript:

How Alcohol Chain-Length and Concentration Modulate Hydrogen Bond Formation in a Lipid Bilayer Allison N. Dickey, Roland Faller Biophysical Journal Volume 92, Issue 7, Pages 2366-2376 (April 2007) DOI: 10.1529/biophysj.106.097022 Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 1 Structure of DPPC (hydrogen atoms are not included). Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 2 The DPPC area per lipid for the control and six alcohol simulations during the data collection phase. The control, ethanol, and propanol simulations have a 2-fs time step, and the butanol simulations have a 1-fs time step. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 3 Density profiles for the low-concentration propanol solution for DPPC (solid line), the DPPC nitrogen atom (dotted line), the DPPC glycerol oxygen (heavy solid line), propanol (dashed line), and water (lightly dotted line). Density profiles have been centered at 3.3nm. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 4 Density profiles for DPPC in an alcohol-free environment and with two ethanol solutions. Density profiles have been centered at 3.3nm. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 5 The first nitrogen (N)-OB rdf peak height is larger than that of N-OC. Likewise, the first N-OF rdf peak height is greater than that of N-OH. The rdf values in this figure are averaged over the ethanol, propanol, and low-butanol-concentration simulations (these five concentrations show the same trends when examined individually). Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 6 An example of a DPPC lipid whose head group conformation partially encloses hydrogen bond acceptors OB and OF. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 7 Number of hydrogen bonds (%) that form at the phosphate oxygen acceptors (OA–OD), the glycerol oxygen acceptors (OE, OG), and the upper chain carbonyl oxygen acceptors (OF, OH). On the x axis, the alcohol concentrations are labeled as E for the ethanol solutions, P for the propanol solutions, and B for the butanol solutions. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 8 Order parameter profiles for the DPPC sn-2 chains. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 9 DPPC phosphorus atom density profile for one leaflet. The bilayer is centered at 3.3nm. Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 10 The z-axis coordinates of the lipid that flip–flops as it traverses the bilayer. The lipid is closely aligned with a butanol molecule when it is located in the center of the bilayer (3.3nm). Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions

Figure 11 A snapshot of the lipid in transit from the bottom leaflet to the top leaflet. While located in the center of the bilayer, the lipid partners with a butanol molecule (blue molecule). Biophysical Journal 2007 92, 2366-2376DOI: (10.1529/biophysj.106.097022) Copyright © 2007 The Biophysical Society Terms and Conditions