The tuning of DPPC coarse grained models was successfully investigated using coarse grained molecular dynamics simulation and umbrella sampling. The octanol-water partition coefficient was measured with the slow stirring method in order to use it as reference for tuning the DPPC models in terms of their hydrophobicity. The DPPC monolayer model was validated with molecular dynamics simulations and against experiments performed in a Langmuir trough coupled with a grazing incidence X-ray off-specular scattering apparatus. Consequently, the tuned DPPC model is expected to have a realistic behavior in terms of its hydrophobicity and structural characteristics.

Tuning the hydrophobicity of a coarse grained model of DPPC using the experimental octanol-water partition coefficient

LatinXChem

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.