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Computer Simulations of Lipids |

Cells are surrounded by membranes, thin sheets made up of two layers of molecules that separate the inside from the cell from its environment. These molecules, lipids, have water-loving headgroups and oily tails, so that the membrane has an oil-like interior. Biological membranes contain a vast variety of proteins that are responsible for contact between the cell and the outside world: they transmit signals, transport nutrients and other molecules, and maintain the right conditions for the cell. Lipids also play an important role in these processes.

Among other things, they allow direct transport of hydrophobic molecules through lipids, can change the physical properties of the membrane, and modulate the properties of membrane proteins. Using fast computers and a description of how atoms interact with each other, it is possible to calculate in atomic detail how lipids, water and proteins move in time. In recent years, this molecular dynamics simulation method has been a very powerful method to solve problems in the area of lipids and proteins. This project is aimed at developing and improving computational models of the lipid component of membranes and its interactions with small molecules (drugs, anaesthetics, biopollutants). Such models can be used to better understand the properties of lipids, their function in biological membranes, the bioavailability of drugs, the mechanism of aneasthetics, and for future studies on membrane proteins.