| Revista: | Brazilian journal of physics |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000397397 |
| ISSN: | 0103-9733 |
| Autores: | Mohammadyani, Dariush1 Modarress, Hamid2 To, Alber C3 Amani, Amir4 |
| Instituciones: | 1University of Pittsburgh, Department of Bioengineering, Pittsburgh, Pensilvania. Estados Unidos de América 2Amirkabir University of Technology, Department of Chemical Engineering, Teherán. Irán 3University of Pittsburgh, Department of Mechanical Engineering and Material Science, Pittsburgh, Pensilvania. Estados Unidos de América 4Tehran University of Medical Sciences, School of Advanced Technologies in Medicine, Teherán. Irán |
| Año: | 2014 |
| Periodo: | Feb |
| Volumen: | 44 |
| Número: | 1 |
| Paginación: | 1-7 |
| País: | Brasil |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico |
| Resumen en inglés | Coarse-grained molecular dynamic simulations were employed to study the interactions of fullerene (C60) and its hydroxyl derivatives (C60(OH)n, n =4, 5, 6, 8, 12, and 16) with a lipid bilayer composed of dipalmitoylphosphatidylcholine molecules. It was found that the C60 moves towards the center of the bilayer and laid between central and peripheral regions of the bilayer. The potential mean force was calculated to estimate free energy profile when pulling the fullerene from its initial position to the center of the bilayer using an umbrella sampling method. Results showed that the hydrophobic region of the membrane acts as a barrier to transport a nonpolar C60 molecule through the bilayer. This makes a deep minimum in the free energy profile between the center and head regions of membrane. Various numbers of polar functional groups (–OH) were then used to make derivatives of fullerene and change the hydrophilic of the molecule. It was found that optimal number of hydroxyl groups to facilitate the transportation of C60(OH)n through the bilayer is 4 |
| Disciplinas: | Física y astronomía, Ingeniería, Química |
| Palabras clave: | Física atómica y molecular, Ingeniería de materiales, Ingeniería química, Bioquímica, Simulación por computadora, Dinámica molecular, Fullerenos, Bicapas lipídicas |
| Keyword: | Physics and astronomy, Engineering, Chemistry, Atomic and molecular physics, Chemical engineering, Materials engineering, Biochemistry, Computer simulation, Molecular dynamics, Fullerenes, Lipid bilayers |
| Texto completo: | Texto completo (Ver PDF) |
