30–31 Oct 2025
IT4Innovations
Europe/Prague timezone

Model Complexity in All-Atom Plasme Membrane Simulations

30 Oct 2025, 16:50
20m
atrium (IT4Innovations)

atrium

IT4Innovations

Studentská 6231/1B 708 00 Ostrava-Poruba
User's talk Earth Sciences (e.g. Life Sciences, Biophysics, Bioinformatics, Medicine) Keynote II

Speaker

Petra Čechová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc: Olomouc, CZ)

Description

Biological membranes play a crucial role in the ability of organisms to maintain cellular homeostasis in various environments, making use of the great chemical variability of lipids. However, this incredible diversity in membrane composition poses a great challenge for their use in molecular dynamics. To address this, we compared seven membrane models ranging in from a single-lipid POPC membrane commonly used in MD simulation, to a complex 18-lipid plasma membrane mimetic. We evaluated the impact of lipid composition on membrane properties and the conformational dynamics of an embedded TLR2 protein transmembrane fragment.

Our findings show that the main feature that governs membrane model properties is the presence or absence of cholesterol, and the subsequent membrane ordering. This, rather than the number or diversity of lipid species, had the major effect on membrane thickness, rigidity, protein conformational flexibility and its tilt in the membrane.

Primary author

Petra Čechová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc: Olomouc, CZ)

Co-authors

Markéta Paloncýová (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc) Dr Martin Šrejber (Regional Centre of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc) Prof. Michal Otyepka

Presentation materials

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