S.W. Chiu, Eric Jakobsson, R. Jay Mashl, H. Larry Scott

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Presentation transcript:

Cholesterol-Induced Modifications in Lipid Bilayers: A Simulation Study S.W. Chiu, Eric Jakobsson, R. Jay Mashl, H. Larry Scott Biophysical Journal Volume 83, Issue 4, Pages 1842-1853 (October 2002) DOI: 10.1016/S0006-3495(02)73949-0 Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 1 Plot of area per molecule versus time for all simulations, showing the 5ns of data after each system had attained full equilibration. In all cases the final equilibrated areas per molecule differed from the starting areas per molecule before equilibration. Trajectories were interrupted at each 1000ps for CBMC moves. Labels are (a) 1–1 DPPC:Chol; (b) 2–1 DPPC:Chol; (c) 3–1 DPPC:Chol; (d) 4–1 DPPC:Chol; (e) 7–1 DPPC:Chol; (f) 8–1 DPPC:Chol; (g) 11.5:1 DPPC:Chol; (h) 16–1 DPPC:Chol; (i) 24–1 DPPC:Chol; (j) pure DPPC. Dotted line is experimental value for area per molecule for pure DPPC from Nagle and Tristram-Nagle (2000). Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 2 Plot of area per molecule versus cholesterol concentration with linear regression line using areas from Fig. 1. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 3 Snapshots of lipid-cholesterol molecular clusters: (A) from 1:1 simulation; (B) from 8:1 simulation. Cholesterols are shown as spacefilled molecules, whereas DPPC molecules are shown as stick molecules Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 4 Plot of order parameter profiles for the systems simulated. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 5 Plot of rdf between DPPC carbonyl O - cholesterol O for all simulations. (A) Higher cholesterol concentrations; (B) lower cholesterol concentrations. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 6 Plot of rdf between DPPC phosphate O - cholesterol O. (A) Higher cholesterol concentrations; (B) lower cholesterol concentrations. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 7 Plots of rdf between the centers of mass of DPPC and cholesterol for a subset of the simulations with a similar plot for pure DPPC (between centers of mass of DPPC molecules) shown for reference. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 8 Plot of rdf between cholesterol O - cholesterol O. (A) Higher cholesterol concentrations; (B) lower cholesterol concentrations averaged over the entire 5ns of data taking. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 9 Plots of rdf between cholesterol O - cholesterol O decomposed into separate plots for different periods during the simulation. (A) 1:1 DPPC:Chol simulation; (B) 3:1 DPPC:Chol simulation; (C) 7:1 DPPC:Chol simulation. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 10 Plots of average numbers of molecules in the first coordination shell of cholesterol oxygens. Contributions from water oxygens, DPPC carbonyl oxygens, and DPPC-phosphate oxygens are shown. All data are calculated from integrals of the radial distribution functions. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 11 Snapshot from 7:1 DPPC:Chol system showing two closely associated cholesterol molecules (space-filled molecules) with surrounding lipids (stick molecules). Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 12 Snapshot of one leaflet from 3:1 DPPC:Chol system with water removed, illustrating lateral arrangements of cholesterols. Cholesterols are shown as space-filled molecules, whereas DPPC molecules are shown as stick molecules. Note the three sets of pairs of cholesterols with tightly associated lipid molecules. Biophysical Journal 2002 83, 1842-1853DOI: (10.1016/S0006-3495(02)73949-0) Copyright © 2002 The Biophysical Society Terms and Conditions