Berlin 2018 – scientific programme

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BP: Fachverband Biologische Physik

BP 22: Computational Biophysics II

BP 22.2: Talk

Wednesday, March 14, 2018, 15:15–15:30, H 1058

The effect of small molecules on lipid-domain formation studied by coarse-grained simulations — •Alessia Centi, Kurt Kremer, and Tristan Bereau — Max Planck Institute for Polymer Research, Mainz, Germany

The lateral organisation of cell membranes is believed to play a key role in many biological processes, including protein trafficking, signal transduction as well as transport of viruses and pathogens. Small molecules, such as alcohols and anesthetics, can alter this lateral arrangement by preferentially partitioning between lipid domains, hence significantly affecting both membrane properties and functionalities. The process of domain stabilization/destabilization induced by small molecules has been widely investigated, both at experimental and computational level; however, its exact mechanism as well as the driving forces for it still remain elusive.

In this work, coarse-grained simulations based on the MARTINI force field have been used to try to shed light on the processes underlying domain reorganization mediated by small molecules. The approach used involves a combination of free energy calculations and replica exchange simulations; thereby, allowing to explore the effect of a multitude of parameters (e.g. type of lipids, solutes and relative concentrations) relevant for the process under evaluation at a reduced computational cost in comparison to atomistic simulations.