Welcome to the Molecular Dynamics Group

We are located in the Molecular Biosciences Building (#76) at the University of Queensland, St Lucia campus, Brisbane.

The head of the Molecular Dynamics (MD) group is Professor Alan E. Mark.

The group focuses on understanding and predicting the macroscopic (experimentally observable) properties of biomolecular systems such as proteins, nucleic acids and lipid aggregates, in terms of the interactions between atoms. In particular our work concentrates on the development of tools (i.e. simulation software, atomic force fields, theoretical models and experimental techniques) that can be used to understand and predict the physico-chemical basis of interactions and dynamic processes within biomolecular systems. Specific areas of interest include structure prediction, protein and peptide folding, the self-assembly of protein/lipid complexes and the calculation of thermodynamic properties such as ligand binding affinities.

The Automated Topology Builder (ATB) and Repository is an online repository for molecular topologies, structures and pre-equilibrated systems for GROMOS, GROMACS and CNS. Any visitor to the site can submit a small molecule to the builder to build a new topology. Also, manually curated topologies of specific molecules may be downloaded.

Links of Interests

This page was last updated on August the 30th, 2016.

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