Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 13: Membranes and Vesicles II (joint session BP/CPP)

CPP 13.1: Talk

Monday, April 1, 2019, 15:00–15:15, H10

Screening of small molecules with bilayer-modifying properties using coarse-grained simulations — •Alessia Centi, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany

Small molecules, including alcohols and anesthetics, can alter the lateral organization of plasma membranes by preferentially partitioning between domains, thereby affecting lipid bilayer properties and stability. Although lipid segregation is key to many biological processes, precise understanding of the physical and chemical properties governing membrane phase behaviour is still lacking. Gaining more fundamental insight into the underlying mechanism is pivotal for developing enhanced drugs that can act through targeted domain phase separation.

In this work, we employ coarse-grained simulations based on the MARTINI force field [1] as a screening tool to identify compounds which can affect phase separation in model membranes. Hence, our approach based on a combination of molecular dynamics simulations and potential of mean force calculations, provides a rapid and affordable platform for gaining a better understanding of the driving forces of lipid domain stabilisation/destabilisation.

[1] S. J. Marrink, et al. Journal of Physical Chemistry vol. 111 p. 7812-7824, 2007.