Dresden 2017 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster: Membranes, Biomaterials, Biopolymers

CPP 15.6: Poster

Montag, 20. März 2017, 18:30–21:00, P1C

Investigating structure and water permeability of bilayers containing beta-cyclodextrin using MD simulations — •Alexander Kötter, Djurre Hendrik de Jong, and Andreas Heuer — Institut für Physikalische Chemie, Corrensstraße 28/30, 48149 Münster

Vesicles, based on amphiphilic cyclodextrin derivatives and phospholipids, display an interesting host guest chemistry. We study permeability and structural properties of corresponding bilayers on coarse grained and atomistic level using molecular dynamics simulations. Comparison of atomistic and coarse grained simulation for exemplary systems suggests that the structural properties are essentially preserved in the coarse grained model. Coarse grained simulations indicate, that variations of the cyclodextrin molecules, such as the length of the alkyl chain, or the length of the ethylglycole group have no significant impact on the the structural or dynamic properties of the bilayers. In particular, free energy calculations as well as the analysis of trajectories suggest that the experimentally observed dependence of the water permeability on the alkyl chain length only results from the presence of different phases in this experiment. In contrast, the introduction of phospholipids to the cyclodextrin bilayers seems to impact the microscopic structural properties of these bilayers severly. This might explain the experimentally observed differences in the shape of the pure cyclodextrin vesicles compared to the mixed phospholipid vesicles.