Seminario a cargo de María Pedrosa Bustos (Universidad de Granada).
Resumen: Langmuir monolayers have been widely used to mimic half of a cell membrane and study their interactions with other substances, for example anticancer drugs, under controlled conditions, typically using lipidic models matching membrane cell compositions. However, the information that can be obtained at an atomic scale with this technique is limited.
The tremendous technological development of the last years has opened the possibility to simulate the dynamics of large and complex systems. One of the most used is the Molecular Dynamics (MD) method, where all interactions between individual particles are calculated by resolving numerically the interatomic forces. Such approach provides a detailed insight at the atomic scale on the undergoing interactions, giving relevant information that is not accessible from experimental data. Here, it is presented how MD simulations of lipid monolayers on a water slab will are performed using GROMACS package. Initial systems of DPPC with different amounts of cholesterol are simulated for a broad range of lipid densities. Surface tension is measured to try to reproduce the experimental isotherms, and the geometrical distribution of the components is analyzed to determine the arising of clusters or voids. Also, curcumin molecules (an anticancer agent) are parametrized and added to the water slab to determine its partition function on the monolayers.
- Fecha: Jueves, 2 de febrero de 2023
- Lugar: Facultad de Ciencias. Aula F01.
- Horario: 13:00 h
- Organiza: Grupo de Física de Fluidos y Biocoloides (http://biocol.ugr.es) – Departamento de Física Aplicada
- Más información:
Miguel Ángel Fernández. Departamento de Física Aplicada