Self-assembly of phosphocholine derivatives using the ELBA coarse-grained model: micelles, bicelles, and reverse micelles
| Autor: | Luís G. Dias, Mikko Karttunen, R. M. de Souza, R. H. Ratochinski |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Cyclohexane Surface Properties Dodecane Phosphorylcholine General Chemical Engineering Static Electricity Molecular Conformation Thermodynamics Molecular Dynamics Simulation Library and Information Sciences Model lipid bilayer 01 natural sciences Micelle Surface tension Molecular dynamics chemistry.chemical_compound 0103 physical sciences Water model QUÍMICA Micelles 010304 chemical physics General Chemistry Electrostatics 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry chemistry |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| Popis: | The ELBA coarse-grained force field was originally developed for lipids, and its water model is described as a single-site Lennard-Jones particle with electrostatics modeled by an embedded point-dipole, while other molecules in this force field have a three (or four)-to-one mapping scheme. Here, ELBA was applied to investigate the self-assembly processes of dodecyl-phosphocholine (DPC) micelle, 1,2-dipalmitoyl-sn-glycero-3-phosphocholine/1,2-dihexaoyl-sn-glycero-3-phosphocholine (DPPC/DHPC) bicelles, and DPPC/cyclohexane/water reverse micelles through coarse-grained molecular dynamics (MD) simulations. New parameters were obtained using a simplex algorithm-based calibration procedure to determine the Lennard-Jones parameters for cyclohexane, dodecane, and cyclohexane–dodecane cross-interactions. Density, self-diffusion coefficient, surface tension, and mixture excess volume were found to be in fair agreement with experimental data. These new parameters were used in the simulations, and the obtained struct... |
| Databáze: | OpenAIRE |
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