The group of Biomolecular Simulations study biological systems and processes using a variety of computational tools from the perspective of theoretical biophysics and biochemistry in close collaboration with several experimental groups around the world. Our focus is the characterization of properties and interactions between biological macromolecules such as proteins, nucleic acids and small ligands. Structural bioinformatics, comparative modelling, molecular dynamics simulations based on all-atoms potentials and simplified models are applied to the study and structural characterization different systems of biomedical relevance.
The simulation of large macromolecular complexes for biologically relevant times may require the use of simplified models to reduce the degree of complexity and computational cost of the simulations. We are developing new coarse grain models to use in molecular dynamics simulations of nucleic acids macromolecules.
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