TCBG Seminar

Insights In Lipid-Protein Interactions from Computer Simulations

Professor Peter Tieleman
Molecular Simulation
University Calgary
Calgary, Canada

Monday, March 22, 2021
3:00 pm (CT)
Zoom webinar recording


Lipid-protein interactions play an important direct role in the function of many membrane proteins. We argue they are key players in membrane structure, modulate membrane proteins in more subtle ways than direct binding, and are important for understanding the mechanism of classes of hydrophobic drugs. In a direct comparison of a panel of membrane proteins from different families in the same complex lipid mixture we found a unique lipid environment for every protein [1]. Extending this work, we found both differences and similarities in the environment of GPCRs, dependent on which family they came from and in some cases their conformation [2], with particular emphasis on the distribution of cholesterol. More recently, we have been studying the effect of protein conformation on local membrane properties using the ABC transporter P-gp as a model system. In more applied approaches, we determined how ceramides modulate the hERG1 potassium channel and how poly-unsaturated fatty acids may modulate the properties of other potassium channels. A new more sophisticated coarse grained forcefield (Martini 3) and improved interactive visual exploration methods should enable further interesting applications. [1] Corradi et al, ACS Central Science 2018 [2] Sejdiu and Tieleman, Biophys. J. 2020

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