Bridging Microscopic and Mesoscopic Simulations of Lipid Bilayers Gary Ayton, Gregory A. Voth  Biophysical Journal  Volume 83, Issue 6, Pages 3357-3370 (December 2002) DOI: 10.1016/S0006-3495(02)75336-8 Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 1 A snapshot of the initial EM-DPD membrane under γ=12.19±0.01 amu/ps2. Small thermal undulations still persist at this high surface tension. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 2 Absolute stress versus area for the EM-DPD fluid. The solid circle corresponds to results using a constant NγT algorithm with γ=0. The solid square corresponds to the initial perfectly planar starting state of the membrane. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 3 ln(γ) versus strain (A−Aγ)/Aγ starting from γ=0. The low strain regime, (A−Aγ)/Aγ<0.05, is governed by thermal undulations, whereas the high strain regime (A−Aγ)/Aγ>0.1 is dominated by linear elastic behavior. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 4 Expansion and contraction stress and strain for the EM-DPD fluid around the initial state point. Absolute values of σ and ΔA/A0 are shown for the compressed states. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 5 Compression stress versus strain for a multilamellar EM-DPD membrane. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 6 Snapshots of the EM-DPD multilamellar system where (a) includes the solvent (white) and (b) shows the same system but with only the EM-DPD membrane. Small bilayer undulations are observed. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 7 The undulation spectrum for γ=0. The dotted line corresponds to the 1/q4 curve fit yielding kc=27.4±1amu nm ps−2. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 8 The undulation spectrum for γ=0. The high-frequency regime exhibits a cross-over regime at q ∼ 0.22 nm−1. The dotted line designates the region dominated by undulations with a 1/q4 behavior. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 9 A snapshot of the γ=0 system. This image was acquired after over 50ns of equilibration. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions

Figure 10 The oscillation spectrum for two different parameterizations, where h′=2.5 nm and rcut=2.72nm. The solid circles correspond to NDPDσ2/A=10, whereas the solid squares correspond to the NDPDσ2/A=20 system. The open circles are the oscillation spectrum for the original parameterization. Biophysical Journal 2002 83, 3357-3370DOI: (10.1016/S0006-3495(02)75336-8) Copyright © 2002 The Biophysical Society Terms and Conditions