From Multiscale Models to Digital Twins

Session

Multiscale Models in Cell Biology II (Chair: Sebastian Thallmair)

26 Sept 2024, 09:00

Lecture Hall (FIAS)

10. Multiscale Simulation of Biomembranes: bridging the gap between simple models and complex reality

Weria Pezeshkian (University of Copenhagen)

26/09/2024, 09:00

Biomembranes are integral part of the cell, the basic building block of all life. They are a two- dimensional fluid, composed of myriad proteins and lipid species, which provide identity to the cell and to many internal organelles. An intriguing aspect of membranes is their ability to assume a variety of shapes, which is crucial for many cellular processes such as food update, waste disposal,...

4. The Minimal Cell under a Computational Microscope

Jan Stevens (University of Groningen)

26/09/2024, 09:45

Molecular dynamics (MD) is a well-established simulation method that has successfully been applied to study a wide range of biomolecular processes. As a result of continuous improvements in both modeling methods and computational infrastructures, the study of mesoscopic, multi-component systems has become more attainable. However, the intricacies involved in setting up MD simulations for...

12. Properties of Long-Chain Lipid Enriched Regions in Biological Membranes: Insights from MD Simulations

Annemarie Quas (University of Münster)

26/09/2024, 11:00

In the yeast plasma membrane, domains rich in long-chain sphingolipids are observed. Our study employs MD simulations to explore the influence of these lipids on membrane properties. We utilize both coarse-grained and all-atom models, employing a simplified lipid composition with varying concentrations of long-chain lipids. We assess the impact on diverse parameters such as order parameter,...

26. GPCR Surface Facilitates Membrane Crossing of Drug Molecules and Lipids: A Martini 3 Study

Cristina Gil Herrero (Frankfurt Institute for Advanced Studies)

26/09/2024, 11:20

G protein-coupled receptors (GPCRs) play a crucial role in modulating physiological responses by transmitting extracellular signals into the cell. Moreover, they are the main target of drugs like salmeterol and salbutamol, which act against pulmonary diseases by activating the GPCR, β2-adrenergic receptor (β2AR). In this study, we employ coarse-grained molecular dynamics simulations with the...

20. Predicting interactions of polymers with cellular matter

Fabian Grünewald (HITS - Heidelberg Institute for Theoretical Studies)

26/09/2024, 11:45

Combining synthetic polymers with biological matter such as proteins or DNA is a cornerstone technique in nanomedicine and biotechnology. For example, antibody formulations can be stabilized through the addition of low molecular weight polymers or nucleic acid delivered by combining them with ionic polymers to form polyplexes. Exploiting the vast chemical composition space spanned by synthetic...