Comparing simulations of lipid bilayers to scattering data: the GROMOS 43A1-S3 force field.

ABSTRACT: Simulations of DOPC at T = 303 K were performed using the united atom force field 43A1-S3 at six fixed projected areas, A(P) = 62, 64, 66, 68, 70, and 72 Å(2), as well as a tensionless simulation that produced an average A(NPT) = 65.8 Å(2). 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 A(N) = 66.6 Å(2) and the best, but not as good, fit to the more extensive X-ray scattering data occurs at A(X) = 68.7 Å(2). 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 K(A) = 277 ± 10 mN/m is in excellent agreement

SUBMITTER: Braun AR 

PROVIDER: S-EPMC3673311 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature