Tuning the hydrophobicity of a coarse grained model of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using the experimental octanol-water partition coefficient
| Autor: | André S. Pimentel, Franceline Reynaud, Felipe Rodrigues de Souza, Lucas Miguel Pereira Souza |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Octanol
Materials science Thermodynamics 02 engineering and technology 010402 general chemistry 01 natural sciences chemistry.chemical_compound symbols.namesake Molecular dynamics Phase (matter) Monolayer Materials Chemistry Physical and Theoretical Chemistry Spectroscopy Bilayer 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Gibbs free energy Partition coefficient chemistry symbols Umbrella sampling 0210 nano-technology |
| Zdroj: | Journal of Molecular Liquids. 319:114132 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2020.114132 |
| Popis: | 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 Gibbs free energies of transferring the best fit DPPC model (C4 model) from the octanol to water phase gave −14.51 ± 0.30 kcal mol−1. The octanol/water partitioning coefficient of this DPPC model was calculated to be 10.6 ± 0.2, which is in excellent agreement with the experimental octanol/water partition coefficient, 11.50 ± 1.43. 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. The area per lipid and thickness of the DPPC bilayer model were also validated against experimental and simulated data from literature. Consequently, the tuned DPPC model is expected to have a realistic behavior in terms of its hydrophobicity and structural characteristics. |
| Databáze: | OpenAIRE |
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