The Pawsey Supercomputing Centre

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Large scale molecular dynamics simulations of macrobiomolecular complexes

This project aims to use large scale computer simulation methods to describe the behaviour of a range of molecules of biological interest, such as cell membranes, polymeric nanoparticles and protein complexes. These biomolecular systems have importance for our understanding of (1) cell damage during cryopreservation and dehydration, (2) the delivery of drug molecules to targeted tissues in the body, and (3) diseases such as cancer, inflammation and neurodegenerative states. The use of sophisticated high performance computing will enable the comprehensive study of how molecules interact and assemble themselves into large macromolecular complexes in order to achieve their natural or design biological functions. This level of detail is made possible through the use of very large scale computational resources.

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