Disordered biomolecules

We combine NMR experiments and MD simulations to study biomolecules without well-defined structure, like intrinsically disordered proteins and lipids. Topics range from understanding the mesoscopic structure of biomaterials to complicated biophysical processes. We also improve force fields and develop methods to interpret NMR experiments by using MD simulations.

Novel methods for scientific collaboration

We explore novel tools for scientific communication in the NMRlipids project. The goal is to find classical MD simulation models that correctly describe lipid structures and ion binding in model cell membranes using open collaboration. The data collected in the project is also indexed as a databank of biomolecular MD simulations in

Local pressure and tension in biological interfaces

Classical descriptions of interfacial energies with tension and bending terms are often too simplistic for biological interfaces, like lipid bilayers and monolayers. Local pressure description is an intermediate between atomistic and continuum levels. While local pressures from lipid layers have not been yet measured directly, the robustness and physical relevance of pressure profiles calculated from atomistic or coarse-grained simulations is actively debated. We aim to connect the local pressure profiles calculated from simulations to direct experimental observables to clarify the role of local pressure in biophysical processes.