ABOUT
We use molecular dynamics (MD) simulations and related theoretical and computational methods to investigate the self-assembly, phase behavior and interaction networks of a range of soft-matter biological systems.
In MD simulations, a complex molecular assembly is modeled by a set of interacting particles, whose evolution in time and space is calculated by numerical integration of Newton’s second law. The method is rigorously based on the laws of statistical mechanics, and allows calculation of bulk thermodynamic properties while simultaneously providing atomic-scale resolution of molecular behavior that cannot directly be obtained from analytical measurements alone.
News
Popular Media Coverage
- On magic mushrooms: https://sciencenews.dk/en/psychedelic-effects-of-psilocin-at-the-molecular-level
- More on magic mushrooms: https://www.sdu.dk/en/om_sdu/fakulteterne/naturvidenskab/nyheder-2023/psilocin-research
- Videnskab.dk: Mechanism of the Umami Taste Sensation
- Videnskab.dk: An antipyshotic repurposed as an anticancer drug
- CSCS: The stoichiometry of the gastric H, K, ATPase
Research Areas
- Annexin-mediated Membrane Remodeling
- Ion Pumps
- Accelerating Simulations
- Flexo-Electricity in Membranes
- Drug-Membrane Interactions
- Oxidized Phospholipids
- Magic Mushrooms and Psychedelics
![Accumulation of triolein (red) inside a lipid bilayer (blue): the first steps to lipid droplet biogenesis. See http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0012811](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/fig5-2-300x218.png)
![Extracts of the Perilla plant inserting into a lipid membrane. http://www.sciencedirect.com/science/article/pii/S0006349510013779 and http://pubs.acs.org/doi/abs/10.1021/jp108675b](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/lim-300x229.png)
![The binding of Glutamate and GMP to the Umami receptor, and the subsequent closure of the substrate binding pathway. See http://onlinelibrary.wiley.com/doi/10.1111/j.1742-4658.2012.08690.x/abstract](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/umami-300x247.png)
![Coarse-grained simulation of a 25 nm lipid droplet. Triolein (red) and cholesteryl oleate (green) comprise the core, while the phospholipids (blue) form a monolayer. See http://pubs.acs.org/doi/abs/10.1021/jp506693d and http://pubs.acs.org/doi/abs/10.1021/jp503223z](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/droplet-300x296.png)
![The concept of Flexoelectricity. Dipoles pointing in opposite directions in lipid leaflets lead to curvature, when an electrical potential is applied across the membrane. See http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b03439](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/curvature-300x140.png)
project Examples
Ion Pumps
We investigate the molecular basis of regulation, transport and neurological diseases in Ion Pumps. We work with the Na, K ATPase, the gastric H, K ATPase, and the novel and the unique KdpFABC channel-pump bacterial transport complex. Our simulations are in collaboration with leading experimental groups in Japan, USA, Australia and Europe.
Membrane Repair Mechanisms in Cancer Cells
![](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/annexin_image-300x245.png)
Method Development
![](https://hkgroup.sdu.dk/wp-content/uploads/2020/09/virtual_sites_toc-300x113.png)