Abstract
I presented a sequence of case studies spanning all-atom to supra coarse-grained modelling. These included all-atom simulations of pigeon cryptochrome 4 following charge transfer and radical-pair formation relevant for magnetosensing, integrative modelling of cross-linking data to constrain protein conformational ensembles, and recent developments in TS2CG 2.0 for constructing large-scale, geometry-aware membrane systems. I concluded with ongoing work on the amyloid precursor protein in an Alzheimer’s disease context, illustrating how molecular simulations can be embedded in experimentally connected workflows across length scales.
Fabian Schuhmann
Niels Bohr International Academy, Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark.
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