1 Molecular Simulations
Molecular interactions can be modelled in several ways, among others using molecular dynamics. 3D-Structures and realistic force fields are used to predict molecular movements and binding characteristics. At the MSIIS relevant techniques have been implemented and applied to molecular immunology.
The very same techniques are also applicable to provide insight into molecular mechanisms in several other fields of research for new therapies, such as
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Molecular SuperComputing
High Performance Computing (HPC) on a supercomputer / cluster dedicated to MUW and/or CeMM: in silico prediction of molecular interactions:- Molecular dynamics and docking: in silico prediction of binding affinity of ligands
- 3D - structural deformations due to binding
- molecular mechanisms for signal transduction after ligand-binding
- cooperation mechanisms for signal transduction (e.g. Immune-synapse)
