TY - JOUR
T1 - Comparing simulations of lipid bilayers to scattering data
T2 - The GROMOS 43A1-S3 force field
AU - Braun, Anthony R.
AU - Sachs, Jonathan N.
AU - Nagle, John F.
PY - 2013/5/2
Y1 - 2013/5/2
N2 - Simulations of DOPC at T = 303 K were performed using the united atom force field 43A1-S3 at six fixed projected areas, AP = 62, 64, 66, 68, 70, and 72 Å2, as well as a tensionless simulation that produced an average ANPT = 65.8 Å2. After a small undulation correction for the system size consisting of 288 lipids, results were compared to experimental data. The best, and excellent, fit to neutron scattering data occurs at an interpolated AN = 66.6 Å2 and the best, but not as good, fit to the more extensive X-ray scattering data occurs at AX = 68.7 Å2. The distance ΔDB-H between the Gibbs dividing surface for water and the peak in the electron density profile agrees with scattering experiments. The calculated area compressibility KA = 277 ± 10 mN/m is in excellent agreement with the micromechanical experiment. The volume per lipid VL is smaller than volume experiments which suggests a workaround that raises all the areas by about 1.5%. Although AX ≠ AN ≠ A NPT, this force field obtains acceptable agreement with experiment for AL = 67.5 Å2 (68.5 Å2 in the workaround), which we suggest is a better DOPC result from 43A1-S3 simulations than its value from the tensionless NPT simulation. However, nonsimulation modeling obtains better simultaneous fits to both kinds of scattering data, which suggests that the force fields can still be improved.
AB - Simulations of DOPC at T = 303 K were performed using the united atom force field 43A1-S3 at six fixed projected areas, AP = 62, 64, 66, 68, 70, and 72 Å2, as well as a tensionless simulation that produced an average ANPT = 65.8 Å2. After a small undulation correction for the system size consisting of 288 lipids, results were compared to experimental data. The best, and excellent, fit to neutron scattering data occurs at an interpolated AN = 66.6 Å2 and the best, but not as good, fit to the more extensive X-ray scattering data occurs at AX = 68.7 Å2. The distance ΔDB-H between the Gibbs dividing surface for water and the peak in the electron density profile agrees with scattering experiments. The calculated area compressibility KA = 277 ± 10 mN/m is in excellent agreement with the micromechanical experiment. The volume per lipid VL is smaller than volume experiments which suggests a workaround that raises all the areas by about 1.5%. Although AX ≠ AN ≠ A NPT, this force field obtains acceptable agreement with experiment for AL = 67.5 Å2 (68.5 Å2 in the workaround), which we suggest is a better DOPC result from 43A1-S3 simulations than its value from the tensionless NPT simulation. However, nonsimulation modeling obtains better simultaneous fits to both kinds of scattering data, which suggests that the force fields can still be improved.
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U2 - 10.1021/jp401718k
DO - 10.1021/jp401718k
M3 - Article
C2 - 23560979
AN - SCOPUS:84877084695
SN - 1520-6106
VL - 117
SP - 5065
EP - 5072
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 17
ER -